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

• ChemBase编号: 658249
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c(CNC(=O)Cc2cc(c(cc2)OC)OC)cccn1)N(C)C
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C18H23N3O3/c1-21(2)18-14(6-5-9-19-18)12-20-17(22)11-13-7-8-15(23-3)16(10-13)24-4/h5-10H,11-12H2,1-4H3,(H,20,22)
• InChIKey: QCWAMRDPUMYWBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.111406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1757334
• LogD (pH = 7.4): 1.8932109
• Log P: 1.9216871
• 摩尔折射率: 94.2087 cm^3
• 极化性: 35.61249 Å^3
• 极化表面积: 63.69 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: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.45
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4