9-methoxy-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 322931
• 分子式: C26H31N3O4S
• 平均质量: 481.60704
• 单一同位素质量: 481.20352749
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cc(c(cc1C)OC)C)CC2)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cscc1)CCN(CC2)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C26H31N3O4S/c1-17-12-22(32-3)18(2)11-20(17)15-28-7-5-21-25(26(31)27-14-19-6-10-34-16-19)23(33-4)13-24(30)29(21)9-8-28/h6,10-13,16H,5,7-9,14-15H2,1-4H3,(H,27,31)
• InChIKey: ZUDAWNSVYHZGAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-3-[(4-methoxy-2,5-dimethylphenyl)methyl]-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-3-(4-methoxy-2,5-dimethylbenzyl)-7-oxo-N-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.934207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.55253834
• LogD (pH = 7.4): 2.2331731
• Log P: 2.657043
• 摩尔折射率: 137.1662 cm^3
• 极化性: 51.261597 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.33
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5