5-{[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 734915
• 分子式: C18H16F2N4O3
• 平均质量: 374.3414464
• 单一同位素质量: 374.11904683
• SMILES: c12c(noc1CCN(C2)Cc1c(=O)[nH]c(=O)[nH]c1C)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1noc2c1CN(CC2)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H16F2N4O3/c1-9-11(17(25)22-18(26)21-9)7-24-5-4-15-12(8-24)16(23-27-15)10-2-3-13(19)14(20)6-10/h2-3,6H,4-5,7-8H2,1H3,(H2,21,22,25,26)
• InChIKey: ALVKTJRRTDAYMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[3-(3,4-difluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}-6-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.942992
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.74741644
• LogD (pH = 7.4): 0.91439766
• Log P: 1.3089938
• 摩尔折射率: 94.1961 cm^3
• 极化性: 35.43782 Å^3
• 极化表面积: 87.47 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: 5
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.4
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 3