1-(2-hydroxyethyl)-N-[(4-sulfamoylphenyl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 636779
• 分子式: C17H18N4O4S
• 平均质量: 374.41422
• 单一同位素质量: 374.10487608
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)c2cc3ncn(c3cc2)CCO)cc1)N
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H18N4O4S/c18-26(24,25)14-4-1-12(2-5-14)10-19-17(23)13-3-6-16-15(9-13)20-11-21(16)7-8-22/h1-6,9,11,22H,7-8,10H2,(H,19,23)(H2,18,24,25)
• InChIKey: RNJAXRGGLJZGQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-[(4-sulfamoylphenyl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-[(4-sulfamoylphenyl)methyl]-1,3-benzodiazole-5-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-1-(2-hydroxyethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.217237
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.1313861
• LogD (pH = 7.4): 0.19638969
• Log P: 0.1978983
• 摩尔折射率: 96.9031 cm^3
• 极化性: 38.427765 Å^3
• 极化表面积: 127.31 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: 5
• 质子供体: 3
• Log P: -0.14
• LOG S: -3.12
• 极化表面积: 127.31 Å^2
• 可自由旋转的化学键: 6