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

• ChemBase编号: 372735
• 分子式: C25H29N5O4
• 平均质量: 463.52886
• 单一同位素质量: 463.22195443
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)C/C=C/c1ccccc1)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nonc1C)C)CCN(CC2)C/C=C/c1ccccc1
• InChI: InChI=1S/C25H29N5O4/c1-18-20(27-34-26-18)17-28(2)25(32)24-21-11-13-29(12-7-10-19-8-5-4-6-9-19)14-15-30(21)23(31)16-22(24)33-3/h4-10,16H,11-15,17H2,1-3H3/b10-7+
• InChIKey: UDUYJRRMADCCTO-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-3-[(2E)-3-phenylprop-2-en-1-yl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-3-[(2E)-3-phenylprop-2-en-1-yl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-3-[(2E)-3-phenyl-2-propen-1-yl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7071633
• LogD (pH = 7.4): 0.5385735
• Log P: 0.6427085
• 摩尔折射率: 133.17 cm^3
• 极化性: 48.809097 Å^3
• 极化表面积: 92.01 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: 0
• Log P: 1.93
• LOG S: -2.27
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 6