2-(5-acetylthiophen-3-yl)-N-(naphthalen-1-ylmethyl)acetamide

• ChemBase编号: 521448
• 分子式: C19H17NO2S
• 平均质量: 323.40878
• 单一同位素质量: 323.09799979
• SMILES: c1(scc(c1)CC(=O)NCc1c2c(ccc1)cccc2)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCc1cccc2c1cccc2
• InChI: InChI=1S/C19H17NO2S/c1-13(21)18-9-14(12-23-18)10-19(22)20-11-16-7-4-6-15-5-2-3-8-17(15)16/h2-9,12H,10-11H2,1H3,(H,20,22)
• InChIKey: OMYMXNAMKAMHHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-(naphthalen-1-ylmethyl)acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-(naphthalen-1-ylmethyl)acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-(1-naphthylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.755779
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2122064
• LogD (pH = 7.4): 3.2122064
• Log P: 3.2122064
• 摩尔折射率: 92.44 cm^3
• 极化性: 36.563496 Å^3
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.5
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 5