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

• ChemBase编号: 437746
• 分子式: C26H25F3N2O4
• 平均质量: 486.4829096
• 单一同位素质量: 486.17664195
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)F)F)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C26H25F3N2O4/c1-34-26(33)25-22-8-10-30(16-17-6-7-20(28)21(29)14-17)11-12-31(22)24(32)15-23(25)35-13-9-18-4-2-3-5-19(18)27/h2-7,14-15H,8-13,16H2,1H3
• InChIKey: JDVDDAXCJAWRPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3,4-difluorophenyl)methyl]-9-[2-(2-fluorophenyl)ethoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(3,4-difluorophenyl)methyl]-9-[2-(2-fluorophenyl)ethoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3,4-difluorobenzyl)-9-[2-(2-fluorophenyl)ethoxy]-7-oxo-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5593092
• LogD (pH = 7.4): 3.6234245
• Log P: 3.6866903
• 摩尔折射率: 126.9692 cm^3
• 极化性: 46.975574 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 4.7
• LOG S: -5.1
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7