2-chloro-5-acetamido-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide

• ChemBase编号: 835988
• 分子式: C16H17ClN2O2S
• 平均质量: 336.83638
• 单一同位素质量: 336.06992647
• SMILES: c1(C(=O)N(Cc2c(ccs2)C)C)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)N(Cc1sccc1C)C)Cl
• InChI: InChI=1S/C16H17ClN2O2S/c1-10-6-7-22-15(10)9-19(3)16(21)13-8-12(18-11(2)20)4-5-14(13)17/h4-8H,9H2,1-3H3,(H,18,20)
• InChIKey: OVKRCVYGEFUUGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.009215
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2637691
• LogD (pH = 7.4): 3.2637691
• Log P: 3.2637691
• 摩尔折射率: 91.1413 cm^3
• 极化性: 33.652042 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: 3.2
• LOG S: -4.39
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4