3-(2,2-diethylcyclopropanecarbonyl)-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: 819112
• 分子式: C23H31N5O5
• 平均质量: 457.52274
• 单一同位素质量: 457.23251912
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1C(C1)(CC)CC)CC2)OC)C(=O)NCc1nonc1C
• Canonical SMILES: CCC1(CC)CC1C(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)NCc1nonc1C)OC
• InChI: InChI=1S/C23H31N5O5/c1-5-23(6-2)12-15(23)22(31)27-8-7-17-20(18(32-4)11-19(29)28(17)10-9-27)21(30)24-13-16-14(3)25-33-26-16/h11,15H,5-10,12-13H2,1-4H3,(H,24,30)
• InChIKey: VBACIHHJLAXWNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-diethylcyclopropanecarbonyl)-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-(2,2-diethylcyclopropanecarbonyl)-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-[(2,2-diethylcyclopropyl)carbonyl]-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: 13.196992
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.43246526
• LogD (pH = 7.4): -0.4324629
• Log P: -0.43246225
• 摩尔折射率: 123.2382 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.03
• LOG S: -4.35
• 极化表面积: 119.56 Å^2
• 可自由旋转的化学键: 4