4-[(2-hydroxyethyl)sulfanyl]-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]benzamide

• ChemBase编号: 733494
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: n1c([nH]c2c1ccc(c2)CNC(=O)c1ccc(SCCO)cc1)C
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C18H19N3O2S/c1-12-20-16-7-2-13(10-17(16)21-12)11-19-18(23)14-3-5-15(6-4-14)24-9-8-22/h2-7,10,22H,8-9,11H2,1H3,(H,19,23)(H,20,21)
• InChIKey: WWUFBYJBXVFIJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-hydroxyethyl)sulfanyl]-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]benzamide
• IUPAC传统名: 4-[(2-hydroxyethyl)sulfanyl]-N-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]benzamide
• 别名: 4-[(2-hydroxyethyl)thio]-N-[(2-methyl-1H-benzimidazol-6-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.607391
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0810959
• LogD (pH = 7.4): 1.8272165
• Log P: 1.859788
• 摩尔折射率: 97.2513 cm^3
• 极化性: 38.017445 Å^3
• 极化表面积: 78.01 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: 3
• 质子供体: 3
• Log P: 2.35
• LOG S: -3.7
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6