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

• ChemBase编号: 603727
• 分子式: C21H22ClN3O4
• 平均质量: 415.87008
• 单一同位素质量: 415.12988388
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(Cl)cccc1)COC)C(=O)NCc1nocc1
• Canonical SMILES: COCc1n(CCc2ccccc2Cl)c(C)cc(=O)c1C(=O)NCc1ccon1
• InChI: InChI=1S/C21H22ClN3O4/c1-14-11-19(26)20(21(27)23-12-16-8-10-29-24-16)18(13-28-2)25(14)9-7-15-5-3-4-6-17(15)22/h3-6,8,10-11H,7,9,12-13H2,1-2H3,(H,23,27)
• InChIKey: OQSZIQYGHMWALO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.413118
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4488072
• LogD (pH = 7.4): 2.4488037
• Log P: 2.4488075
• 摩尔折射率: 113.3422 cm^3
• 极化性: 41.745018 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: 1.07
• LOG S: -4.33
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 7