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

• ChemBase编号: 402077
• 分子式: C24H27N5O5
• 平均质量: 465.50168
• 单一同位素质量: 465.20121899
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1cc(ccc1)C)CC2)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C24H27N5O5/c1-15-5-4-6-17(11-15)12-21(30)28-8-7-19-23(20(33-3)13-22(31)29(19)10-9-28)24(32)25-14-18-16(2)26-34-27-18/h4-6,11,13H,7-10,12,14H2,1-3H3,(H,25,32)
• InChIKey: OXOKFUJMSMUPGN-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-[2-(3-methylphenyl)acetyl]-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-[2-(3-methylphenyl)acetyl]-7-oxo-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]-3-[(3-methylphenyl)acetyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.23696
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.34070155
• LogD (pH = 7.4): -0.34070137
• Log P: -0.3407008
• 摩尔折射率: 127.3764 cm^3
• 极化性: 46.801132 Å^3
• 极化表面积: 117.87 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.5
• 极化表面积: 119.56 Å^2
• 可自由旋转的化学键: 5