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

• ChemBase编号: 450257
• 分子式: C25H27N5O5
• 平均质量: 477.51238
• 单一同位素质量: 477.20121899
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1(CC1)c1ccccc1)CC2)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C25H27N5O5/c1-16-18(28-35-27-16)15-26-23(32)22-19-8-11-29(12-13-30(19)21(31)14-20(22)34-2)24(33)25(9-10-25)17-6-4-3-5-7-17/h3-7,14H,8-13,15H2,1-2H3,(H,26,32)
• InChIKey: CTMNVBRZZFSXEB-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-(1-phenylcyclopropanecarbonyl)-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-(1-phenylcyclopropanecarbonyl)-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-[(1-phenylcyclopropyl)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: 13.262546
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2188483
• LogD (pH = 7.4): -0.21884806
• Log P: -0.21884753
• 摩尔折射率: 129.6085 cm^3
• 极化性: 47.99064 Å^3
• 极化表面积: 117.87 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: 2.33
• LOG S: -4.28
• 极化表面积: 119.56 Å^2
• 可自由旋转的化学键: 5