4-{1-[(1-hydroxycyclohexyl)methyl]-1H-imidazol-2-yl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 619421
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: S(=O)(=O)(c1ccc(c2n(CC3(O)CCCCC3)ccn2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)c1nccn1CC1(O)CCCCC1
• InChI: InChI=1S/C17H23N3O3S/c1-18-24(22,23)15-7-5-14(6-8-15)16-19-11-12-20(16)13-17(21)9-3-2-4-10-17/h5-8,11-12,18,21H,2-4,9-10,13H2,1H3
• InChIKey: WWZHIQFMYNPJBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(1-hydroxycyclohexyl)methyl]-1H-imidazol-2-yl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{1-[(1-hydroxycyclohexyl)methyl]imidazol-2-yl}-N-methylbenzenesulfonamide
• 别名: 4-{1-[(1-hydroxycyclohexyl)methyl]-1H-imidazol-2-yl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.052181
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.431442
• LogD (pH = 7.4): 1.9483222
• Log P: 1.9658662
• 摩尔折射率: 103.2618 cm^3
• 极化性: 37.229897 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.27
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4