3-[(4-ethylphenyl)methyl]-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: 330046
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(cc1)CC)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)Cc1ccc(cc1)CC
• InChI: InChI=1S/C24H29N5O4/c1-4-17-5-7-18(8-6-17)15-28-10-9-20-23(21(32-3)13-22(30)29(20)12-11-28)24(31)25-14-19-16(2)26-33-27-19/h5-8,13H,4,9-12,14-15H2,1-3H3,(H,25,31)
• InChIKey: ZNKFTKLORQETAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-ethylphenyl)methyl]-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-[(4-ethylphenyl)methyl]-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-(4-ethylbenzyl)-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: 13.379589
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2720424
• LogD (pH = 7.4): 0.38458705
• Log P: 0.76710683
• 摩尔折射率: 127.5969 cm^3
• 极化性: 47.067043 Å^3
• 极化表面积: 100.8 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: 2.55
• LOG S: -3.96
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 5