3-acetamido-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide

• ChemBase编号: 573245
• 分子式: C16H18N2O2S
• 平均质量: 302.39132
• 单一同位素质量: 302.10889883
• SMILES: C(=O)(N(Cc1c(ccs1)C)C)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)N(Cc1sccc1C)C
• InChI: InChI=1S/C16H18N2O2S/c1-11-7-8-21-15(11)10-18(3)16(20)13-5-4-6-14(9-13)17-12(2)19/h4-9H,10H2,1-3H3,(H,17,19)
• InChIKey: PIYIMSXTOXWYRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.988101
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6597245
• LogD (pH = 7.4): 2.6597245
• Log P: 2.6597245
• 摩尔折射率: 86.3365 cm^3
• 极化性: 31.733658 Å^3
• 极化表面积: 49.41 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: 1.56
• LOG S: -2.74
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4