methyl 9-(cyclopentyloxy)-3-(furan-2-carbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 699695
• 分子式: C21H24N2O6
• 平均质量: 400.42506
• 单一同位素质量: 400.1634365
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1occc1)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)c1ccco1
• InChI: InChI=1S/C21H24N2O6/c1-27-21(26)19-15-8-9-22(20(25)16-7-4-12-28-16)10-11-23(15)18(24)13-17(19)29-14-5-2-3-6-14/h4,7,12-14H,2-3,5-6,8-11H2,1H3
• InChIKey: VJKBDNHQUGPLDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-3-(furan-2-carbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(cyclopentyloxy)-3-(furan-2-carbonyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-3-(2-furoyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0169944
• LogD (pH = 7.4): 1.0169944
• Log P: 1.0169944
• 摩尔折射率: 106.0856 cm^3
• 极化性: 39.59946 Å^3
• 极化表面积: 89.29 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: 6
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.05
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4