5-acetyl-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)thiophene-2-carboxamide

• ChemBase编号: 344935
• 分子式: C20H21NO2S
• 平均质量: 339.45124
• 单一同位素质量: 339.12929992
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N(CC(C)C)CC#Cc1ccccc1
• Canonical SMILES: CC(CN(C(=O)c1ccc(s1)C(=O)C)CC#Cc1ccccc1)C
• InChI: InChI=1S/C20H21NO2S/c1-15(2)14-21(13-7-10-17-8-5-4-6-9-17)20(23)19-12-11-18(24-19)16(3)22/h4-6,8-9,11-12,15H,13-14H2,1-3H3
• InChIKey: CZQLTNUVTDHCPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)thiophene-2-carboxamide
• 别名: 5-acetyl-N-isobutyl-N-(3-phenylprop-2-yn-1-yl)thiophene-2-carboxamide

理论计算性质

JChem

• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.683338
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.316827
• LogD (pH = 7.4): 4.316827
• Log P: 4.316827
• 摩尔折射率: 95.9953 cm^3
• 极化性: 36.957287 Å^3

Provided by Chembridge

• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.42