methyl 3-[2-(2,5-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: 352341
• 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(ccc(c1)F)F)CC2)OCCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)Cc1cc(F)ccc1F
• InChI: InChI=1S/C26H25F2N3O5/c1-35-26(34)25-21-7-10-30(23(32)15-17-14-18(27)5-6-20(17)28)11-12-31(21)24(33)16-22(25)36-13-8-19-4-2-3-9-29-19/h2-6,9,14,16H,7-8,10-13,15H2,1H3
• InChIKey: PWLUFXMAULVKAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(2,5-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-(2,5-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-[(2,5-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: 47.9642 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: 3.6
• LOG S: -5.32
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 7