N-(2-methoxyethyl)-1-methyl-6-oxo-N-(pyridin-4-ylmethyl)-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 701627
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(C(=O)N(Cc2ccncc2)CCOC)cn(c(=O)cc1)C
• Canonical SMILES: COCCN(C(=O)c1ccc(=O)n(c1)C)Cc1ccncc1
• InChI: InChI=1S/C16H19N3O3/c1-18-12-14(3-4-15(18)20)16(21)19(9-10-22-2)11-13-5-7-17-8-6-13/h3-8,12H,9-11H2,1-2H3
• InChIKey: MVACYUHWCCKGGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-methyl-6-oxo-N-(pyridin-4-ylmethyl)-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-methyl-6-oxo-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1-methyl-6-oxo-N-(pyridin-4-ylmethyl)-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.33377466
• LogD (pH = 7.4): -0.22579302
• Log P: -0.22417346
• 摩尔折射率: 84.056 cm^3
• 极化性: 31.595886 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.0
• LOG S: -0.55
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6