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

• ChemBase编号: 627034
• 分子式: C24H27FN2O6
• 平均质量: 458.4793832
• 单一同位素质量: 458.18531481
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(c(cc1)OC)F)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C24H27FN2O6/c1-31-19-8-7-15(13-17(19)25)23(29)26-10-9-18-22(24(30)32-2)20(33-16-5-3-4-6-16)14-21(28)27(18)12-11-26/h7-8,13-14,16H,3-6,9-12H2,1-2H3
• InChIKey: HTKHXMGYKFCRMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-3-(3-fluoro-4-methoxybenzoyl)-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-(3-fluoro-4-methoxybenzoyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-3-(3-fluoro-4-methoxybenzoyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9417783
• LogD (pH = 7.4): 1.9417784
• Log P: 1.9417784
• 摩尔折射率: 120.3743 cm^3
• 极化性: 44.92452 Å^3
• 极化表面积: 85.38 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: 2.68
• LOG S: -3.86
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 4