3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[(5-methylthiophen-2-yl)methyl]benzamide

• ChemBase编号: 733273
• 分子式: C19H25NO2S
• 平均质量: 331.4723
• 单一同位素质量: 331.16060005
• SMILES: C(=O)(N(Cc1sc(cc1)C)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C19H25NO2S/c1-14-8-9-17(23-14)13-20(4)18(21)16-7-5-6-15(12-16)10-11-19(2,3)22/h5-9,12,22H,10-11,13H2,1-4H3
• InChIKey: ZEPSUORJQZTAKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[(5-methylthiophen-2-yl)methyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[(5-methylthiophen-2-yl)methyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[(5-methyl-2-thienyl)methyl]benzamide

理论计算性质

Provided by Chembridge

• Log P: 2.71
• LOG S: -3.93
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1

JChem

• 摩尔折射率: 96.7175 cm^3
• 极化性: 36.59426 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.385123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2174854
• LogD (pH = 7.4): 4.2174854
• Log P: 4.2174854