methyl 3-(4-fluorobenzoyl)-7-oxo-9-[3-(pyridin-4-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 369763
• 分子式: C26H26FN3O5
• 平均质量: 479.5001432
• 单一同位素质量: 479.18564917
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ccc(cc1)F)CC2)OCCCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccncc2)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C26H26FN3O5/c1-34-26(33)24-21-10-13-29(25(32)19-4-6-20(27)7-5-19)14-15-30(21)23(31)17-22(24)35-16-2-3-18-8-11-28-12-9-18/h4-9,11-12,17H,2-3,10,13-16H2,1H3
• InChIKey: QXYBWYPOZQSJGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-fluorobenzoyl)-7-oxo-9-[3-(pyridin-4-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(4-fluorobenzoyl)-7-oxo-9-[3-(pyridin-4-yl)propoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(4-fluorobenzoyl)-7-oxo-9-[3-(4-pyridinyl)propoxy]-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): 1.6387978
• LogD (pH = 7.4): 1.9771135
• Log P: 1.9847784
• 摩尔折射率: 129.3096 cm^3
• 极化性: 48.016052 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.2
• LOG S: -5.19
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 7