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

• ChemBase编号: 509114
• 分子式: C26H31N5O5
• 平均质量: 493.55484
• 单一同位素质量: 493.23251912
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ccc(cc1)CC(C)C)CC2)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)C(=O)c1ccc(cc1)CC(C)C
• InChI: InChI=1S/C26H31N5O5/c1-16(2)13-18-5-7-19(8-6-18)26(34)30-10-9-21-24(22(35-4)14-23(32)31(21)12-11-30)25(33)27-15-20-17(3)28-36-29-20/h5-8,14,16H,9-13,15H2,1-4H3,(H,27,33)
• InChIKey: SJBVYYUBPWWVQX-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]-3-[4-(2-methylpropyl)benzoyl]-7-oxo-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]-3-[4-(2-methylpropyl)benzoyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(4-isobutylbenzoyl)-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: 13.16335
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.85528934
• LogD (pH = 7.4): 0.8552896
• Log P: 0.85529023
• 摩尔折射率: 137.0756 cm^3
• 极化性: 50.255627 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: 2.24
• LOG S: -5.36
• 极化表面积: 119.56 Å^2
• 可自由旋转的化学键: 5