N-[4-(N-methylacetamido)phenyl]-2-{[2-(thiophen-2-yl)ethyl]amino}acetamide

• ChemBase编号: 860213
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: N(C(=O)C)(c1ccc(NC(=O)CNCCc2sccc2)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)N(C(=O)C)C)CNCCc1cccs1
• InChI: InChI=1S/C17H21N3O2S/c1-13(21)20(2)15-7-5-14(6-8-15)19-17(22)12-18-10-9-16-4-3-11-23-16/h3-8,11,18H,9-10,12H2,1-2H3,(H,19,22)
• InChIKey: ZXUTZCRNDYSRGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(N-methylacetamido)phenyl]-2-{[2-(thiophen-2-yl)ethyl]amino}acetamide
• IUPAC传统名: N-[4-(N-methylacetamido)phenyl]-2-{[2-(thiophen-2-yl)ethyl]amino}acetamide
• 别名: N-{4-[acetyl(methyl)amino]phenyl}-2-{[2-(2-thienyl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 13.603401
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0799403
• LogD (pH = 7.4): 0.5826361
• Log P: 1.7471988
• 摩尔折射率: 93.4021 cm^3
• 极化性: 35.306618 Å^3
• 极化表面积: 61.44 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: 1.3
• LOG S: -2.73
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7