2-(4-methoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 723653
• 分子式: C15H17NO2S
• 平均质量: 275.36598
• 单一同位素质量: 275.09799979
• SMILES: s1c(ccc1C)CNC(=O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCc1ccc(s1)C
• InChI: InChI=1S/C15H17NO2S/c1-11-3-8-14(19-11)10-16-15(17)9-12-4-6-13(18-2)7-5-12/h3-8H,9-10H2,1-2H3,(H,16,17)
• InChIKey: RHGBVNSEARYXGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: 2-(4-methoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]acetamide
• 别名: 2-(4-methoxyphenyl)-N-[(5-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.336822
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1532717
• LogD (pH = 7.4): 3.1532717
• Log P: 3.1532717
• 摩尔折射率: 77.1065 cm^3
• 极化性: 29.58114 Å^3
• 极化表面积: 38.33 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: 1
• Log P: 2.78
• LOG S: -3.86
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4