3-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 606320
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1Cc2c(noc2CC1)c1c(F)cccc1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C20H18FN3O3/c1-11-9-12(2)22-19(25)17(11)20(26)24-8-7-16-14(10-24)18(23-27-16)13-5-3-4-6-15(13)21/h3-6,9H,7-8,10H2,1-2H3,(H,22,25)
• InChIKey: RXXSQUIHDYADTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.033866
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6859313
• LogD (pH = 7.4): 1.6858433
• Log P: 1.6859328
• 摩尔折射率: 100.169 cm^3
• 极化性: 37.672665 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.22
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 2