N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,1-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 514145
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(C(=O)N(C(c2ncccc2)COC)C)cn(c(=O)cc1)C
• Canonical SMILES: COCC(N(C(=O)c1ccc(=O)n(c1)C)C)c1ccccn1
• InChI: InChI=1S/C16H19N3O3/c1-18-10-12(7-8-15(18)20)16(21)19(2)14(11-22-3)13-6-4-5-9-17-13/h4-10,14H,11H2,1-3H3
• InChIKey: UHJBKTQGPXMEHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,1-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,1-dimethyl-6-oxopyridine-3-carboxamide
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N,1-dimethyl-6-oxo-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): 0.056908023
• LogD (pH = 7.4): 0.069096915
• Log P: 0.06925472
• 摩尔折射率: 83.2791 cm^3
• 极化性: 31.596369 Å^3
• 极化表面积: 62.74 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: -0.9
• LOG S: -0.64
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5