N,N-dimethyl-6-(3,4,5-trimethoxyphenyl)pyridine-2-carboxamide

• ChemBase编号: 423804
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: n1c(C(=O)N(C)C)cccc1c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cccc(n1)C(=O)N(C)C
• InChI: InChI=1S/C17H20N2O4/c1-19(2)17(20)13-8-6-7-12(18-13)11-9-14(21-3)16(23-5)15(10-11)22-4/h6-10H,1-5H3
• InChIKey: IXDHXRDXEUHUIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-(3,4,5-trimethoxyphenyl)pyridine-2-carboxamide
• IUPAC传统名: N,N-dimethyl-6-(3,4,5-trimethoxyphenyl)pyridine-2-carboxamide
• 别名: N,N-dimethyl-6-(3,4,5-trimethoxyphenyl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9994748
• LogD (pH = 7.4): 1.999478
• Log P: 1.999478
• 摩尔折射率: 86.5547 cm^3
• 极化性: 34.453453 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.5
• LOG S: -1.93
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5