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

• ChemBase编号: 359501
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1c(=O)[nH]c(c(c1C)Cl)C)Cc1cccnc1
• InChI: InChI=1S/C17H20ClN3O3/c1-11-14(16(22)20-12(2)15(11)18)17(23)21(7-8-24-3)10-13-5-4-6-19-9-13/h4-6,9H,7-8,10H2,1-3H3,(H,20,22)
• InChIKey: MLMHPKWVHGGTDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-(2-methoxyethyl)-4,6-dimethyl-2-oxo-N-(pyridin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-(2-methoxyethyl)-4,6-dimethyl-2-oxo-N-(pyridin-3-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-(2-methoxyethyl)-4,6-dimethyl-2-oxo-N-(pyridin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.671899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58608174
• LogD (pH = 7.4): 0.6553094
• Log P: 0.6583701
• 摩尔折射率: 94.0517 cm^3
• 极化性: 35.30137 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 0.01
• LOG S: -1.77
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6