N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-(pyridin-2-yl)acetamide

• ChemBase编号: 752808
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(c(CNC(=O)Cc2ncccc2)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)Cc1ccccn1
• InChI: InChI=1S/C20H19N3O3/c1-25-17-9-2-3-10-18(17)26-20-15(7-6-12-22-20)14-23-19(24)13-16-8-4-5-11-21-16/h2-12H,13-14H2,1H3,(H,23,24)
• InChIKey: MRSJZWKBZOYXTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-(pyridin-2-yl)acetamide
• IUPAC传统名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-(pyridin-2-yl)acetamide
• 别名: N-{[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}-2-(2-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.617309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.612474
• LogD (pH = 7.4): 2.639424
• Log P: 2.6397796
• 摩尔折射率: 97.0288 cm^3
• 极化性: 37.701813 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -4.17
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6