2-hydroxy-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-4-(methylsulfanyl)butanamide

• ChemBase编号: 853485
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: n1c([nH]c2c1ccc(c2)CNC(=O)C(CCSC)O)C
• Canonical SMILES: CSCCC(C(=O)NCc1ccc2c(c1)[nH]c(n2)C)O
• InChI: InChI=1S/C14H19N3O2S/c1-9-16-11-4-3-10(7-12(11)17-9)8-15-14(19)13(18)5-6-20-2/h3-4,7,13,18H,5-6,8H2,1-2H3,(H,15,19)(H,16,17)
• InChIKey: XNFLVMSEAPJSTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-4-(methylsulfanyl)butanamide
• IUPAC传统名: 2-hydroxy-N-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]-4-(methylsulfanyl)butanamide
• 别名: 2-hydroxy-N-[(2-methyl-1H-benzimidazol-6-yl)methyl]-4-(methylthio)butanamide

理论计算性质

JChem

• Acid pKa: 12.494116
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.04856498
• LogD (pH = 7.4): 0.69755596
• Log P: 0.73012835
• 摩尔折射率: 80.6112 cm^3
• 极化性: 32.336113 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: 1.06
• LOG S: -2.25
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6