3-(4-methoxyphenyl)-N-[(3-methylpyridin-2-yl)methyl]prop-2-ynamide

• ChemBase编号: 342178
• 分子式: C17H16N2O2
• 平均质量: 280.32114
• 单一同位素质量: 280.12117776
• SMILES: C(#Cc1ccc(cc1)OC)C(=O)NCc1ncccc1C
• Canonical SMILES: COc1ccc(cc1)C#CC(=O)NCc1ncccc1C
• InChI: InChI=1S/C17H16N2O2/c1-13-4-3-11-18-16(13)12-19-17(20)10-7-14-5-8-15(21-2)9-6-14/h3-6,8-9,11H,12H2,1-2H3,(H,19,20)
• InChIKey: KVWGTVGKXUAMAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-[(3-methylpyridin-2-yl)methyl]prop-2-ynamide
• IUPAC传统名: 3-(4-methoxyphenyl)-N-[(3-methylpyridin-2-yl)methyl]prop-2-ynamide
• 别名: 3-(4-methoxyphenyl)-N-[(3-methyl-2-pyridinyl)methyl]-2-propynamide

理论计算性质

JChem

• Acid pKa: 13.098601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4551232
• LogD (pH = 7.4): 2.512177
• Log P: 2.51296
• 摩尔折射率: 78.6051 cm^3
• 极化性: 30.767576 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -4.38
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4