methyl 3-[(3,5-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: 575496
• 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(Cc1cc(cc(c1)F)F)CC2)OCCCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C26H27F2N3O4/c1-34-26(33)25-22-6-8-30(17-19-12-20(27)14-21(28)13-19)9-10-31(22)24(32)15-23(25)35-11-3-5-18-4-2-7-29-16-18/h2,4,7,12-16H,3,5-6,8-11,17H2,1H3
• InChIKey: DNQBUXBHJLQARW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3,5-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-[(3,5-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-(3,5-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): 1.3891426
• LogD (pH = 7.4): 2.7057304
• Log P: 2.7708848
• 摩尔折射率: 129.1969 cm^3
• 极化性: 48.209084 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: 3.51
• LOG S: -4.56
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8