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3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzodioxin-6-ol
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ChemBase ID:
170415
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Molecular Formular:
C23H25N5O6
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Molecular Mass:
467.4745
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Monoisotopic Mass:
467.18048355
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SMILES and InChIs
SMILES:
c1(c(cc2c(c1)nc(nc2N)N1CCN(CC1)C(=O)C1COc2c(O1)cc(cc2)O)OC)OC
Canonical SMILES:
COc1cc2nc(nc(c2cc1OC)N)N1CCN(CC1)C(=O)C1COc2c(O1)cc(cc2)O
InChI:
InChI=1S/C23H25N5O6/c1-31-17-10-14-15(11-18(17)32-2)25-23(26-21(14)24)28-7-5-27(6-8-28)22(30)20-12-33-16-4-3-13(29)9-19(16)34-20/h3-4,9-11,20,29H,5-8,12H2,1-2H3,(H2,24,25,26)
InChIKey:
CAWNIHKSMVDTKO-UHFFFAOYSA-N
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Cite this record
CBID:170415 http://www.chembase.cn/molecule-170415.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzodioxin-6-ol
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IUPAC Traditional name
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3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzodioxin-6-ol
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Synonyms
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1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-[(2,3-dihydro-6-hydroxy-1,4-benzodioxin-2-yl)carbonyl-piperazine
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6'-Hydroxy Doxazosin
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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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9.889875
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H Acceptors
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10
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H Donor
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2
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LogD (pH = 5.5)
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0.32871017
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LogD (pH = 7.4)
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1.6054049
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Log P
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1.8321937
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Molar Refractivity
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123.6192 cm3
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Polarizability
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47.59614 Å3
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Polar Surface Area
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132.5 Å2
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Rotatable Bonds
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4
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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)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent