3-[2-(3,4-difluorophenyl)acetyl]-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: 764834
• 分子式: C26H24F3N3O4
• 平均质量: 499.4816696
• 单一同位素质量: 499.17189092
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1cc(c(cc1)F)F)CC2)OC)C(=O)NCc1cc(F)ccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccc(c1)F)CCN(CC2)C(=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C26H24F3N3O4/c1-36-22-14-24(34)32-10-9-31(23(33)13-16-5-6-19(28)20(29)12-16)8-7-21(32)25(22)26(35)30-15-17-3-2-4-18(27)11-17/h2-6,11-12,14H,7-10,13,15H2,1H3,(H,30,35)
• InChIKey: ISFUGWZAZHFLIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-difluorophenyl)acetyl]-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-(3,4-difluorophenyl)acetyl]-N-[(3-fluorophenyl)methyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[(3,4-difluorophenyl)acetyl]-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: 14.328137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7722955
• LogD (pH = 7.4): 1.7722962
• Log P: 1.7722963
• 摩尔折射率: 128.5445 cm^3
• 极化性: 47.231873 Å^3
• 极化表面积: 78.95 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: 4.11
• LOG S: -6.13
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5