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

• ChemBase编号: 818567
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: c1(c(CNC(=O)COC)cccn1)Oc1c(C)cccc1
• Canonical SMILES: COCC(=O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C16H18N2O3/c1-12-6-3-4-8-14(12)21-16-13(7-5-9-17-16)10-18-15(19)11-20-2/h3-9H,10-11H2,1-2H3,(H,18,19)
• InChIKey: GKLODPYHVPDPHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.611704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1341677
• LogD (pH = 7.4): 2.134232
• Log P: 2.134233
• 摩尔折射率: 79.8672 cm^3
• 极化性: 30.7902 Å^3
• 极化表面积: 60.45 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.51
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5