5-chloro-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 823972
• 分子式: C20H18ClN3O3
• 平均质量: 383.82822
• 单一同位素质量: 383.10366913
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H18ClN3O3/c1-12-5-3-6-13(2)17(12)27-20-14(7-4-8-22-20)10-23-18(25)15-9-16(21)19(26)24-11-15/h3-9,11H,10H2,1-2H3,(H,23,25)(H,24,26)
• InChIKey: PYMNUBFGJRSOTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.243537
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1576884
• LogD (pH = 7.4): 3.1523495
• Log P: 3.157823
• 摩尔折射率: 104.6471 cm^3
• 极化性: 39.246143 Å^3

Provided by Chembridge

• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.22