2-(5-acetylthiophen-3-yl)-N-[2-(2-methoxynaphthalen-1-yl)ethyl]acetamide

• ChemBase编号: 439335
• 分子式: C21H21NO3S
• 平均质量: 367.46134
• 单一同位素质量: 367.12421454
• SMILES: c1(scc(c1)CC(=O)NCCc1c2c(ccc1OC)cccc2)C(=O)C
• Canonical SMILES: COc1ccc2c(c1CCNC(=O)Cc1csc(c1)C(=O)C)cccc2
• InChI: InChI=1S/C21H21NO3S/c1-14(23)20-11-15(13-26-20)12-21(24)22-10-9-18-17-6-4-3-5-16(17)7-8-19(18)25-2/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,24)
• InChIKey: XCXFHTMVSYEOAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[2-(2-methoxynaphthalen-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[2-(2-methoxynaphthalen-1-yl)ethyl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-[2-(2-methoxy-1-naphthyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.776608
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3431962
• LogD (pH = 7.4): 3.3431962
• Log P: 3.3431962
• 摩尔折射率: 103.6582 cm^3
• 极化性: 40.913677 Å^3
• 极化表面积: 55.4 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: 1
• Log P: 2.89
• LOG S: -4.35
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 7