N-[2-(dimethylsulfamoyl)ethyl]-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 788707
• 分子式: C14H20N4O4S
• 平均质量: 340.398
• 单一同位素质量: 340.12052614
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1cc2ncn(c2cc1)CCO
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H20N4O4S/c1-17(2)23(21,22)8-5-15-14(20)11-3-4-13-12(9-11)16-10-18(13)6-7-19/h3-4,9-10,19H,5-8H2,1-2H3,(H,15,20)
• InChIKey: JXCWOYLPJGXWTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-1-(2-hydroxyethyl)-1,3-benzodiazole-5-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-1-(2-hydroxyethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -1.3067052
• LogD (pH = 7.4): -1.2407672
• Log P: -1.2398387
• 摩尔折射率: 86.1477 cm^3
• 极化性: 34.426872 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.578761
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: -0.42
• LOG S: -2.63
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5