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

• ChemBase编号: 363740
• 分子式: C22H24FN5O4
• 平均质量: 441.4554632
• 单一同位素质量: 441.18123249
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(F)cc1)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H24FN5O4/c1-14-17(26-32-25-14)12-24-22(30)21-18-7-8-27(13-15-3-5-16(23)6-4-15)9-10-28(18)20(29)11-19(21)31-2/h3-6,11H,7-10,12-13H2,1-2H3,(H,24,30)
• InChIKey: HZOBYGSYNHHCTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(4-fluorobenzyl)-9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-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: 13.261378
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.495875
• LogD (pH = 7.4): -0.17633347
• Log P: -0.048181303
• 摩尔折射率: 118.1711 cm^3
• 极化性: 43.201366 Å^3
• 极化表面积: 100.8 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: 7
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.45
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 5