2-(5-acetylthiophen-3-yl)-N-[(4-methoxyphenyl)methyl]-N-propylacetamide

• ChemBase编号: 734429
• 分子式: C19H23NO3S
• 平均质量: 345.45582
• 单一同位素质量: 345.1398646
• SMILES: c1(scc(c1)CC(=O)N(Cc1ccc(cc1)OC)CCC)C(=O)C
• Canonical SMILES: CCCN(C(=O)Cc1csc(c1)C(=O)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H23NO3S/c1-4-9-20(12-15-5-7-17(23-3)8-6-15)19(22)11-16-10-18(14(2)21)24-13-16/h5-8,10,13H,4,9,11-12H2,1-3H3
• InChIKey: KJVUPOJSFZWPCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[(4-methoxyphenyl)methyl]-N-propylacetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[(4-methoxyphenyl)methyl]-N-propylacetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-(4-methoxybenzyl)-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1680646
• LogD (pH = 7.4): 3.1680646
• Log P: 3.1680648
• 摩尔折射率: 96.6223 cm^3
• 极化性: 37.09777 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.15
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 8