2-chloro-5-acetamido-N-methyl-N-(thiophen-3-ylmethyl)benzamide

• ChemBase编号: 434193
• 分子式: C15H15ClN2O2S
• 平均质量: 322.8098
• 单一同位素质量: 322.05427641
• SMILES: c1(C(=O)N(Cc2cscc2)C)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)N(Cc1cscc1)C)Cl
• InChI: InChI=1S/C15H15ClN2O2S/c1-10(19)17-12-3-4-14(16)13(7-12)15(20)18(2)8-11-5-6-21-9-11/h3-7,9H,8H2,1-2H3,(H,17,19)
• InChIKey: VUHSBFSKURCQSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-acetamido-N-methyl-N-(thiophen-3-ylmethyl)benzamide
• IUPAC传统名: 2-chloro-5-acetamido-N-methyl-N-(thiophen-3-ylmethyl)benzamide
• 别名: 5-(acetylamino)-2-chloro-N-methyl-N-(3-thienylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.009246
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6179082
• LogD (pH = 7.4): 2.6179082
• Log P: 2.6179082
• 摩尔折射率: 86.316 cm^3
• 极化性: 31.898546 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: 2.75
• LOG S: -3.91
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4