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

• ChemBase编号: 343701
• 分子式: C25H24F3N3O3
• 平均质量: 471.4715696
• 单一同位素质量: 471.1769763
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(cc(cc1)F)F)CC2)OC)C(=O)NCc1cc(F)ccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccc(c1)F)CCN(CC2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C25H24F3N3O3/c1-34-22-13-23(32)31-10-9-30(15-17-5-6-19(27)12-20(17)28)8-7-21(31)24(22)25(33)29-14-16-3-2-4-18(26)11-16/h2-6,11-13H,7-10,14-15H2,1H3,(H,29,33)
• InChIKey: MDRWFFGMGSLMNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,4-difluorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(2,4-difluorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(2,4-difluorobenzyl)-N-(3-fluorobenzyl)-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 13.84359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6595895
• LogD (pH = 7.4): 2.4091406
• Log P: 2.4355352
• 摩尔折射率: 124.164 cm^3
• 极化性: 45.64009 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.27
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5