3-(3-chloro-4-fluorobenzoyl)-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: 573322
• 分子式: C22H21ClFN5O5
• 平均质量: 489.8840432
• 单一同位素质量: 489.1215247
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(c(cc1)F)Cl)CC2)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)C(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C22H21ClFN5O5/c1-12-16(27-34-26-12)11-25-21(31)20-17-5-6-28(7-8-29(17)19(30)10-18(20)33-2)22(32)13-3-4-15(24)14(23)9-13/h3-4,9-10H,5-8,11H2,1-2H3,(H,25,31)
• InChIKey: RRROSGAIGXLXOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-4-fluorobenzoyl)-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-(3-chloro-4-fluorobenzoyl)-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-(3-chloro-4-fluorobenzoyl)-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: 12.7372
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.08754183
• LogD (pH = 7.4): -0.08754275
• Log P: -0.08754097
• 摩尔折射率: 123.305 cm^3
• 极化性: 44.745163 Å^3
• 极化表面积: 117.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.24
• LOG S: -5.05
• 极化表面积: 119.56 Å^2
• 可自由旋转的化学键: 4