N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-6-(dimethylamino)pyridine-3-carboxamide

• ChemBase编号: 521183
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: C(=O)(c1cnc(N(C)C)cc1)NCC(c1cc(c(cc1)OC)OC)O
• Canonical SMILES: COc1ccc(cc1OC)C(CNC(=O)c1ccc(nc1)N(C)C)O
• InChI: InChI=1S/C18H23N3O4/c1-21(2)17-8-6-13(10-19-17)18(23)20-11-14(22)12-5-7-15(24-3)16(9-12)25-4/h5-10,14,22H,11H2,1-4H3,(H,20,23)
• InChIKey: FJHPHIUSZLINTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-6-(dimethylamino)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-6-(dimethylamino)pyridine-3-carboxamide
• 别名: N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-6-(dimethylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.94253
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2082466
• LogD (pH = 7.4): 1.3097137
• Log P: 1.3111868
• 摩尔折射率: 96.1198 cm^3
• 极化性: 36.037975 Å^3
• 极化表面积: 83.92 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: 2
• Log P: 1.9
• LOG S: -3.34
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 7