9-methoxy-7-oxo-3-{[4-(propan-2-yl)phenyl]methyl}-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 417597
• Molecular Formular: C26H31N3O3S
• Molecular Mass: 465.60764
• Monoisotopic Mass: 465.20861287
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(cc1)C(C)C)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cscc1)CCN(CC2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C26H31N3O3S/c1-18(2)21-6-4-19(5-7-21)16-28-10-8-22-25(26(31)27-15-20-9-13-33-17-20)23(32-3)14-24(30)29(22)12-11-28/h4-7,9,13-14,17-18H,8,10-12,15-16H2,1-3H3,(H,27,31)
• InChIKey: MZPPGVMDIIRGFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-7-oxo-3-{[4-(propan-2-yl)phenyl]methyl}-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 3-[(4-isopropylphenyl)methyl]-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-(4-isopropylbenzyl)-9-methoxy-7-oxo-N-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.040404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.004459
• LogD (pH = 7.4): 2.6568851
• Log P: 3.0328805
• Molar Refractivity: 134.8114 cm^3
• Polarizability: 50.649517 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.36
• LOG S: -5.54
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 5