2-{[3-(3-methoxyphenyl)-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: 601347
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c12c(noc1CCN(C2)Cc1c(c(=O)c(c[nH]1)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C21H23N3O3/c1-13-10-22-18(14(2)21(13)25)12-24-8-7-19-17(11-24)20(23-27-19)15-5-4-6-16(9-15)26-3/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,22,25)
• InChIKey: PUYDXYPITZBEQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.837635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2943034
• LogD (pH = 7.4): 2.5246074
• Log P: 2.624373
• 摩尔折射率: 105.9997 cm^3
• 极化性: 40.751537 Å^3

Provided by Chembridge

• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.5