N-(2-methanesulfonylethyl)-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 844868
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCS(=O)(=O)C)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCCS(=O)(=O)C
• InChI: InChI=1S/C16H22N4O4S/c1-19-14-4-3-12(15(21)17-5-10-25(2,22)23)11-13(14)18-16(19)20-6-8-24-9-7-20/h3-4,11H,5-10H2,1-2H3,(H,17,21)
• InChIKey: UPPBGJHMSYFLSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methanesulfonylethyl)-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(2-methanesulfonylethyl)-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: 1-methyl-N-[2-(methylsulfonyl)ethyl]-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.657035
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.34615487
• LogD (pH = 7.4): -0.1914346
• Log P: -0.18901764
• 摩尔折射率: 94.8841 cm^3
• 极化性: 37.442966 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.69
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5