N-(3-hydroxy-3-methylbutyl)-N-methyl-1-benzothiophene-2-carboxamide

• ChemBase编号: 819855
• 分子式: C15H19NO2S
• 平均质量: 277.38186
• 单一同位素质量: 277.11364985
• SMILES: c1(sc2c(c1)cccc2)C(=O)N(CCC(O)(C)C)C
• Canonical SMILES: CN(C(=O)c1cc2c(s1)cccc2)CCC(O)(C)C
• InChI: InChI=1S/C15H19NO2S/c1-15(2,18)8-9-16(3)14(17)13-10-11-6-4-5-7-12(11)19-13/h4-7,10,18H,8-9H2,1-3H3
• InChIKey: LRTTWLWKDVVQSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-methylbutyl)-N-methyl-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-methylbutyl)-N-methyl-1-benzothiophene-2-carboxamide
• 别名: N-(3-hydroxy-3-methylbutyl)-N-methyl-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.354307
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3467119
• LogD (pH = 7.4): 2.3467119
• Log P: 2.3467119
• 摩尔折射率: 78.2687 cm^3
• 极化性: 31.010883 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.62
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4