4-(3-hydroxy-3-methylbutyl)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}benzamide

• ChemBase编号: 695285
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(n(c(cn1)CNC(=O)c1ccc(cc1)CCC(O)(C)C)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H25N3O2S/c1-18(2,23)10-9-13-5-7-14(8-6-13)16(22)19-11-15-12-20-17(24-4)21(15)3/h5-8,12,23H,9-11H2,1-4H3,(H,19,22)
• InChIKey: ZMZJQOIBRBYRKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.968121
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6779957
• LogD (pH = 7.4): 2.7713804
• Log P: 2.7727413
• 摩尔折射率: 99.8358 cm^3
• 极化性: 37.824814 Å^3
• 极化表面积: 67.15 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: 3
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.58
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7