N-[1-(furan-2-yl)ethyl]-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: 368954
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ccc(cc1)C(C)C)C(=O)NC(c1occc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NC(c1ccco1)C)CCN(CC2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C27H33N3O4/c1-18(2)21-9-7-20(8-10-21)17-29-12-11-22-26(24(33-4)16-25(31)30(22)14-13-29)27(32)28-19(3)23-6-5-15-34-23/h5-10,15-16,18-19H,11-14,17H2,1-4H3,(H,28,32)
• InChIKey: IHEWZDTTYGYQQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-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-[1-(furan-2-yl)ethyl]-3-[(4-isopropylphenyl)methyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-[1-(2-furyl)ethyl]-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: 13.084968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7008386
• LogD (pH = 7.4): 2.3532639
• Log P: 2.7292602
• 摩尔折射率: 134.5153 cm^3
• 极化性: 50.70572 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: 4.19
• LOG S: -5.31
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 5