2-{[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 652834
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: c12c(noc1CCN(C2)Cc1c(c(=O)c(c[nH]1)C)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C20H20ClN3O2/c1-12-9-22-17(13(2)20(12)25)11-24-8-7-18-16(10-24)19(23-26-18)14-3-5-15(21)6-4-14/h3-6,9H,7-8,10-11H2,1-2H3,(H,22,25)
• InChIKey: ZOYPFMVUAIGZMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[3-(4-chlorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}-3,5-dimethylpyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 13.837635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0576644
• LogD (pH = 7.4): 3.2866793
• Log P: 3.3860888
• 摩尔折射率: 104.3413 cm^3
• 极化性: 40.094845 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.22
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3