N-{[6-(2,3,4-trimethoxyphenyl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 535035
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(c(c2ncc(CNC(=O)C)cc2)ccc(c1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1ccc(cn1)CNC(=O)C
• InChI: InChI=1S/C17H20N2O4/c1-11(20)18-9-12-5-7-14(19-10-12)13-6-8-15(21-2)17(23-4)16(13)22-3/h5-8,10H,9H2,1-4H3,(H,18,20)
• InChIKey: BQXQYJZPJWBJPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(2,3,4-trimethoxyphenyl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[6-(2,3,4-trimethoxyphenyl)pyridin-3-yl]methyl}acetamide
• 别名: N-{[6-(2,3,4-trimethoxyphenyl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.866851
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2569746
• LogD (pH = 7.4): 1.2602088
• Log P: 1.2602503
• 摩尔折射率: 85.9721 cm^3
• 极化性: 34.662426 Å^3
• 极化表面积: 69.68 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: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -2.89
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 6