2-[3-(1-methoxyethyl)phenyl]-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 523663
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: c1(C(=O)N(C)C)c(c2cc(C(OC)C)ccc2)nccc1
• Canonical SMILES: COC(c1cccc(c1)c1ncccc1C(=O)N(C)C)C
• InChI: InChI=1S/C17H20N2O2/c1-12(21-4)13-7-5-8-14(11-13)16-15(9-6-10-18-16)17(20)19(2)3/h5-12H,1-4H3
• InChIKey: ITQGEVHKSFHECH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1-methoxyethyl)phenyl]-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-[3-(1-methoxyethyl)phenyl]-N,N-dimethylpyridine-3-carboxamide
• 别名: 2-[3-(1-methoxyethyl)phenyl]-N,N-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.37617
• LogD (pH = 7.4): 2.3789575
• Log P: 2.3789933
• 摩尔折射率: 83.523 cm^3
• 极化性: 33.128323 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.09
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4