N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,2,6-trimethylpyridine-4-carboxamide

• ChemBase编号: 572832
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C(=O)(N(C(c1ncccc1)COC)C)c1cc(nc(c1)C)C
• Canonical SMILES: COCC(N(C(=O)c1cc(C)nc(c1)C)C)c1ccccn1
• InChI: InChI=1S/C17H21N3O2/c1-12-9-14(10-13(2)19-12)17(21)20(3)16(11-22-4)15-7-5-6-8-18-15/h5-10,16H,11H2,1-4H3
• InChIKey: VMPAZOVQKAJJCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,2,6-trimethylpyridine-4-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,2,6-trimethylpyridine-4-carboxamide
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N,2,6-trimethylisonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9865458
• LogD (pH = 7.4): 1.0684341
• Log P: 1.0695595
• 摩尔折射率: 84.6782 cm^3
• 极化性: 32.54388 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 0.5
• LOG S: -0.51
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5