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[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl][2-(2-methoxyphenoxy)ethyl][(1,1,1,3,3,3-2H6)propan-2-yl]amine
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ChemBase ID:
171867
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Molecular Formular:
C27H32N2O4
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Molecular Mass:
448.55398
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Monoisotopic Mass:
448.23620751
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SMILES and InChIs
SMILES:
c1ccc2c(c1)c1c([nH]2)cccc1OCC(CN(CCOc1c(cccc1)OC)C(C)C)O
Canonical SMILES:
COc1ccccc1OCCN(C(C)C)CC(COc1cccc2c1c1ccccc1[nH]2)O
InChI:
InChI=1S/C27H32N2O4/c1-19(2)29(15-16-32-25-13-7-6-12-24(25)31-3)17-20(30)18-33-26-14-8-11-23-27(26)21-9-4-5-10-22(21)28-23/h4-14,19-20,28,30H,15-18H2,1-3H3
InChIKey:
LQUBFKUWSKDUMH-UHFFFAOYSA-N
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Cite this record
CBID:171867 http://www.chembase.cn/molecule-171867.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl][2-(2-methoxyphenoxy)ethyl][(1,1,1,3,3,3-2H6)propan-2-yl]amine
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IUPAC Traditional name
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[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl][2-(2-methoxyphenoxy)ethyl](1,1,1,3,3,3-2H6)propan-2-ylamine
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Synonyms
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N-Isopropyl Carvedilol-d6
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.022137
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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1.4758811
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LogD (pH = 7.4)
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3.1408126
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Log P
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4.5812855
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Molar Refractivity
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130.0998 cm3
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Polarizability
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53.444386 Å3
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Polar Surface Area
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66.95 Å2
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Rotatable Bonds
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11
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
Storage Condition
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Refrigerator
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Show
data source
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MSDS Link
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent