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

• ChemBase编号: 407153
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: c1(c2c(ccc1OC)cccc2)CCNC(=O)Cc1cnccc1
• Canonical SMILES: COc1ccc2c(c1CCNC(=O)Cc1cccnc1)cccc2
• InChI: InChI=1S/C20H20N2O2/c1-24-19-9-8-16-6-2-3-7-17(16)18(19)10-12-22-20(23)13-15-5-4-11-21-14-15/h2-9,11,14H,10,12-13H2,1H3,(H,22,23)
• InChIKey: RHBXEINSPSGHFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxynaphthalen-1-yl)ethyl]-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[2-(2-methoxynaphthalen-1-yl)ethyl]-2-(pyridin-3-yl)acetamide
• 别名: N-[2-(2-methoxy-1-naphthyl)ethyl]-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.507798
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5739524
• LogD (pH = 7.4): 2.653848
• Log P: 2.654995
• 摩尔折射率: 94.2086 cm^3
• 极化性: 37.652412 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.26
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6