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

• ChemBase编号: 362617
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(cc1)C(C)C)OC)C(=O)NCc1occc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(CC2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C26H31N3O4/c1-18(2)20-8-6-19(7-9-20)17-28-11-10-22-25(26(31)27-16-21-5-4-14-33-21)23(32-3)15-24(30)29(22)13-12-28/h4-9,14-15,18H,10-13,16-17H2,1-3H3,(H,27,31)
• InChIKey: JHYNBHQQBBZWCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-9-methoxy-7-oxo-3-{[4-(propan-2-yl)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-3-[(4-isopropylphenyl)methyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-(2-furylmethyl)-3-(4-isopropylbenzyl)-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 13.488857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2842637
• LogD (pH = 7.4): 1.9366894
• Log P: 2.3126853
• 摩尔折射率: 130.0965 cm^3
• 极化性: 48.86565 Å^3
• 极化表面积: 75.02 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: 5
• 质子供体: 1
• Log P: 3.88
• LOG S: -4.71
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 5