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

• ChemBase编号: 502989
• 分子式: C23H31N5O5
• 平均质量: 457.52274
• 单一同位素质量: 457.23251912
• SMILES: C1(C(C1C(=O)N1CCc2c(c(cc(=O)n2CC1)OC)C(=O)NCc1nonc1C)(C)C)(C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C23H31N5O5/c1-13-14(26-33-25-13)12-24-20(30)18-15-7-8-27(21(31)19-22(2,3)23(19,4)5)9-10-28(15)17(29)11-16(18)32-6/h11,19H,7-10,12H2,1-6H3,(H,24,30)
• InChIKey: BOAVZGBDVNIMOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 13.105305
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7345363
• LogD (pH = 7.4): -0.73453414
• Log P: -0.73453337
• 摩尔折射率: 123.0599 cm^3
• 极化性: 45.79286 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: 1.53
• LOG S: -3.82
• 极化表面积: 119.56 Å^2
• 可自由旋转的化学键: 4