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

• ChemBase编号: 372499
• 分子式: C26H25F2N3O5
• 平均质量: 497.4906064
• 单一同位素质量: 497.17622736
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1c(c(F)ccc1)F)CC2)OCCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C26H25F2N3O5/c1-35-26(34)24-20-8-11-30(22(32)15-17-5-4-7-19(27)25(17)28)12-13-31(20)23(33)16-21(24)36-14-9-18-6-2-3-10-29-18/h2-7,10,16H,8-9,11-15H2,1H3
• InChIKey: AFBOKLYYSOMJQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(2,3-difluorophenyl)acetyl]-7-oxo-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[2-(2,3-difluorophenyl)acetyl]-7-oxo-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(2,3-difluorophenyl)acetyl]-7-oxo-9-[2-(2-pyridinyl)ethoxy]-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): 1.5049459
• LogD (pH = 7.4): 1.6898909
• Log P: 1.6929004
• 摩尔折射率: 128.3986 cm^3
• 极化性: 47.961735 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: 3.52
• LOG S: -5.28
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 7