N-(1-benzothiophen-5-ylmethyl)-2-hydroxy-4-methylpentanamide

• ChemBase编号: 456944
• 分子式: C15H19NO2S
• 平均质量: 277.38186
• 单一同位素质量: 277.11364985
• SMILES: C(=O)(NCc1cc2c(scc2)cc1)C(CC(C)C)O
• Canonical SMILES: CC(CC(C(=O)NCc1ccc2c(c1)ccs2)O)C
• InChI: InChI=1S/C15H19NO2S/c1-10(2)7-13(17)15(18)16-9-11-3-4-14-12(8-11)5-6-19-14/h3-6,8,10,13,17H,7,9H2,1-2H3,(H,16,18)
• InChIKey: OWSWGXJZELPGAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)-2-hydroxy-4-methylpentanamide
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)-2-hydroxy-4-methylpentanamide
• 别名: N-(1-benzothien-5-ylmethyl)-2-hydroxy-4-methylpentanamide

理论计算性质

JChem

• Acid pKa: 13.152532
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.799512
• LogD (pH = 7.4): 2.7995112
• Log P: 2.799512
• 摩尔折射率: 77.185 cm^3
• 极化性: 31.204712 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.47
• LOG S: -5.04
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5