2-{[3-(2H-1,3-benzodioxol-5-yl)-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: 355205
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c12c(noc1CCN(C2)Cc1c(c(=O)c(c[nH]1)C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=c1c(C)c[nH]c(c1C)CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21N3O4/c1-12-8-22-16(13(2)21(12)25)10-24-6-5-17-15(9-24)20(23-28-17)14-3-4-18-19(7-14)27-11-26-18/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,22,25)
• InChIKey: UFTHTCHDQPSBRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2H-1,3-benzodioxol-5-yl)-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-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[3-(1,3-benzodioxol-5-yl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1583008
• LogD (pH = 7.4): 2.322197
• Log P: 2.4052777
• 摩尔折射率: 105.3034 cm^3
• 极化性: 40.69547 Å^3
• 极化表面积: 76.83 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: 6
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.68
• 极化表面积: 80.59 Å^2
• 可自由旋转的化学键: 3