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

• ChemBase编号: 861187
• 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)C(c1ccccc1)C)CC2)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)C(=O)C(c1ccccc1)C
• InChI: InChI=1S/C24H27N5O5/c1-15(17-7-5-4-6-8-17)24(32)28-10-9-19-22(20(33-3)13-21(30)29(19)12-11-28)23(31)25-14-18-16(2)26-34-27-18/h4-8,13,15H,9-12,14H2,1-3H3,(H,25,31)
• InChIKey: BHPMPMPTEUVXSP-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-(2-phenylpropanoyl)-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-(2-phenylpropanoyl)-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-(2-phenylpropanoyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 13.280415
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.31113672
• LogD (pH = 7.4): -0.31113642
• Log P: -0.31113592
• 摩尔折射率: 126.9097 cm^3
• 极化性: 46.875004 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: 2.3
• LOG S: -4.07
• 极化表面积: 119.56 Å^2
• 可自由旋转的化学键: 5