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

• ChemBase编号: 328774
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ncccc1)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(C(c1ccco1)C)C)CCN(CC2)Cc1ccccn1
• InChI: InChI=1S/C24H28N4O4/c1-17(20-8-6-14-32-20)26(2)24(30)23-19-9-11-27(16-18-7-4-5-10-25-18)12-13-28(19)22(29)15-21(23)31-3/h4-8,10,14-15,17H,9,11-13,16H2,1-3H3
• InChIKey: SIUMUAVVGIZCTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-3-(pyridin-2-ylmethyl)-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]-9-methoxy-N-methyl-7-oxo-3-(pyridin-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-[1-(2-furyl)ethyl]-9-methoxy-N-methyl-7-oxo-3-(2-pyridinylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.21291815
• LogD (pH = 7.4): 0.5446767
• Log P: 0.5717266
• 摩尔折射率: 122.5421 cm^3
• 极化性: 46.217216 Å^3
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.18
• 极化表面积: 80.81 Å^2
• 可自由旋转的化学键: 5