2-(5-acetylthiophen-3-yl)-N-[(4-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 733206
• 分子式: C21H25NO4S
• 平均质量: 387.4925
• 单一同位素质量: 387.15042929
• SMILES: c1(scc(c1)CC(=O)N(Cc1ccc(cc1)OC)CC1OCCC1)C(=O)C
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)Cc1csc(c1)C(=O)C)CC1CCCO1
• InChI: InChI=1S/C21H25NO4S/c1-15(23)20-10-17(14-27-20)11-21(24)22(13-19-4-3-9-26-19)12-16-5-7-18(25-2)8-6-16/h5-8,10,14,19H,3-4,9,11-13H2,1-2H3
• InChIKey: FXGVUZMWMPRBLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7073233
• LogD (pH = 7.4): 2.7073233
• Log P: 2.7073233
• 摩尔折射率: 105.6044 cm^3
• 极化性: 40.758934 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.54
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8