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编号: 417597
• 分子式: C26H31N3O3S
• 平均质量: 465.60764
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 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

理论计算性质

JChem

• Acid pKa: 15.040404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.004459
• LogD (pH = 7.4): 2.6568851
• Log P: 3.0328805
• 摩尔折射率: 134.8114 cm^3
• 极化性: 50.649517 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.36
• LOG S: -5.54
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5