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

• ChemBase编号: 363644
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)CC)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: CCN1CCc2n(CC1)c(=O)cc(c2C(=O)N(C(c1ccco1)C)C)OC
• InChI: InChI=1S/C20H27N3O4/c1-5-22-9-8-15-19(17(26-4)13-18(24)23(15)11-10-22)20(25)21(3)14(2)16-7-6-12-27-16/h6-7,12-14H,5,8-11H2,1-4H3
• InChIKey: CVDHNGPJDISELL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-ethyl-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-ethyl-N-[1-(2-furyl)ethyl]-9-methoxy-N-methyl-7-oxo-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3315417
• LogD (pH = 7.4): 0.13965613
• Log P: 0.340262
• 摩尔折射率: 105.3572 cm^3
• 极化性: 39.372864 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.47
• LOG S: -1.36
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 3