1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 353061
• 分子式: C22H24ClN3O4
• 平均质量: 429.89666
• 单一同位素质量: 429.14553394
• SMILES: c1(c(n(c(cc1=O)C)CCc1cc(Cl)ccc1)COC)C(=O)NCc1onc(c1)C
• Canonical SMILES: COCc1n(CCc2cccc(c2)Cl)c(C)cc(=O)c1C(=O)NCc1onc(c1)C
• InChI: InChI=1S/C22H24ClN3O4/c1-14-9-18(30-25-14)12-24-22(28)21-19(13-29-3)26(15(2)10-20(21)27)8-7-16-5-4-6-17(23)11-16/h4-6,9-11H,7-8,12-13H2,1-3H3,(H,24,28)
• InChIKey: QKMGWYVYQGCQIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxopyridine-3-carboxamide
• 别名: 1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.293684
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4187024
• LogD (pH = 7.4): 2.418702
• Log P: 2.418707
• 摩尔折射率: 118.3334 cm^3
• 极化性: 43.499954 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -5.47
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 7