2-(methylamino)-N-[(3-methylphenyl)(thiophen-2-yl)methyl]acetamide

• ChemBase编号: 858661
• 分子式: C15H18N2OS
• 平均质量: 274.38122
• 单一同位素质量: 274.11398421
• SMILES: C(c1sccc1)(NC(=O)CNC)c1cc(ccc1)C
• Canonical SMILES: CNCC(=O)NC(c1cccs1)c1cccc(c1)C
• InChI: InChI=1S/C15H18N2OS/c1-11-5-3-6-12(9-11)15(13-7-4-8-19-13)17-14(18)10-16-2/h3-9,15-16H,10H2,1-2H3,(H,17,18)
• InChIKey: WHDPWENPBJONLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-[(3-methylphenyl)(thiophen-2-yl)methyl]acetamide
• IUPAC传统名: 2-(methylamino)-N-[(3-methylphenyl)(thiophen-2-yl)methyl]acetamide
• 别名: N~2~-methyl-N~1~-[(3-methylphenyl)(2-thienyl)methyl]glycinamide

理论计算性质

JChem

• Acid pKa: 12.902446
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.3337168
• LogD (pH = 7.4): 1.223368
• Log P: 2.6368544
• 摩尔折射率: 78.3234 cm^3
• 极化性: 30.431108 Å^3
• 极化表面积: 41.13 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: 1.81
• LOG S: -2.75
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 5