4-[(2-hydroxybutyl)sulfamoyl]-N-(1H-imidazol-2-ylmethyl)benzamide

• ChemBase编号: 331599
• 分子式: C15H20N4O4S
• 平均质量: 352.4087
• 单一同位素质量: 352.12052614
• SMILES: S(=O)(=O)(NCC(O)CC)c1ccc(C(=O)NCc2ncc[nH]2)cc1
• Canonical SMILES: CCC(CNS(=O)(=O)c1ccc(cc1)C(=O)NCc1[nH]ccn1)O
• InChI: InChI=1S/C15H20N4O4S/c1-2-12(20)9-19-24(22,23)13-5-3-11(4-6-13)15(21)18-10-14-16-7-8-17-14/h3-8,12,19-20H,2,9-10H2,1H3,(H,16,17)(H,18,21)
• InChIKey: HZQMJTSZGDJCGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-hydroxybutyl)sulfamoyl]-N-(1H-imidazol-2-ylmethyl)benzamide
• IUPAC传统名: 4-[(2-hydroxybutyl)sulfamoyl]-N-(1H-imidazol-2-ylmethyl)benzamide
• 别名: 4-{[(2-hydroxybutyl)amino]sulfonyl}-N-(1H-imidazol-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.887993
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.82787687
• LogD (pH = 7.4): -0.22083576
• Log P: -0.19456604
• 摩尔折射率: 89.2172 cm^3
• 极化性: 34.755493 Å^3
• 极化表面积: 124.18 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: 4
• Log P: -0.13
• LOG S: -2.97
• 极化表面积: 124.18 Å^2
• 可自由旋转的化学键: 7