2-(5-acetylthiophen-3-yl)-N-{2-[(2-chlorophenyl)formamido]ethyl}acetamide

• ChemBase编号: 695581
• 分子式: C17H17ClN2O3S
• 平均质量: 364.84648
• 单一同位素质量: 364.06484109
• SMILES: c1(scc(c1)CC(=O)NCCNC(=O)c1c(Cl)cccc1)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C17H17ClN2O3S/c1-11(21)15-8-12(10-24-15)9-16(22)19-6-7-20-17(23)13-4-2-3-5-14(13)18/h2-5,8,10H,6-7,9H2,1H3,(H,19,22)(H,20,23)
• InChIKey: DDQPVZVDZINXMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-{2-[(2-chlorophenyl)formamido]ethyl}acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-{2-[(2-chlorophenyl)formamido]ethyl}acetamide
• 别名: N-(2-{[(5-acetyl-3-thienyl)acetyl]amino}ethyl)-2-chlorobenzamide

理论计算性质

JChem

• Acid pKa: 13.504086
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9783382
• LogD (pH = 7.4): 1.978338
• Log P: 1.9783384
• 摩尔折射率: 94.2461 cm^3
• 极化性: 35.69232 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.46
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 7