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N-[(3,4-dimethoxyphenyl)methyl]-2-{[1-hydroxy(3,3,3-2H3)propan-2-yl]amino}-5-nitrobenzamide
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ChemBase ID:
179592
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Molecular Formular:
C19H23N3O6
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Molecular Mass:
389.40242
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Monoisotopic Mass:
389.15868547
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SMILES and InChIs
SMILES:
c1(cc(c(cc1)OC)OC)CNC(=O)c1c(ccc(c1)[N+](=O)[O-])NC(CO)C
Canonical SMILES:
OCC(Nc1ccc(cc1C(=O)NCc1ccc(c(c1)OC)OC)[N+](=O)[O-])C
InChI:
InChI=1S/C19H23N3O6/c1-12(11-23)21-16-6-5-14(22(25)26)9-15(16)19(24)20-10-13-4-7-17(27-2)18(8-13)28-3/h4-9,12,21,23H,10-11H2,1-3H3,(H,20,24)
InChIKey:
ZISFCTXLAXIEMV-UHFFFAOYSA-N
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Cite this record
CBID:179592 http://www.chembase.cn/molecule-179592.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(3,4-dimethoxyphenyl)methyl]-2-{[1-hydroxy(3,3,3-2H3)propan-2-yl]amino}-5-nitrobenzamide
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IUPAC Traditional name
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N-[(3,4-dimethoxyphenyl)methyl]-2-{[1-hydroxy(3,3,3-2H3)propan-2-yl]amino}-5-nitrobenzamide
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Synonyms
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N-[(3,4-Dimethoxyphenyl)methyl]-2-[(2-hydroxy-1-methylethyl)amino]-5-nitro-benzamide-d3
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Benzamidenafil-d3
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rac Xanthoanthrafil-d3
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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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14.109567
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H Acceptors
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7
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H Donor
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3
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LogD (pH = 5.5)
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2.245928
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LogD (pH = 7.4)
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2.245928
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Log P
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2.245928
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Molar Refractivity
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105.8017 cm3
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Polarizability
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38.852142 Å3
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Polar Surface Area
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125.64 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent