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

• ChemBase编号: 496020
• 分子式: C26H27F2N3O4
• 平均质量: 483.5070864
• 单一同位素质量: 483.1969628
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(c(F)ccc1)F)CC2)OCCCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1cccc(c1F)F
• InChI: InChI=1S/C26H27F2N3O4/c1-34-26(33)24-21-9-11-30(17-19-7-2-8-20(27)25(19)28)12-13-31(21)23(32)15-22(24)35-14-4-6-18-5-3-10-29-16-18/h2-3,5,7-8,10,15-16H,4,6,9,11-14,17H2,1H3
• InChIKey: JJDBXZTYGRYSTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2,3-difluorophenyl)methyl]-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(2,3-difluorophenyl)methyl]-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2,3-difluorobenzyl)-7-oxo-9-[3-(3-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): 1.5221264
• LogD (pH = 7.4): 2.7220461
• Log P: 2.7708848
• 摩尔折射率: 129.1969 cm^3
• 极化性: 48.206852 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.38
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8