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

• ChemBase编号: 499709
• 分子式: C18H15F3N4O3
• 平均质量: 392.3319096
• 单一同位素质量: 392.10962502
• SMILES: c12c(noc1CCN(C2)Cc1c(=O)[nH]c(=O)[nH]c1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CN1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H15F3N4O3/c19-18(20,21)12-3-1-10(2-4-12)15-13-9-25(6-5-14(13)28-24-15)8-11-7-22-17(27)23-16(11)26/h1-4,7H,5-6,8-9H2,(H2,22,23,26,27)
• InChIKey: CPBLZMVIRUZNIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.676087
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.324979
• LogD (pH = 7.4): 1.323198
• Log P: 1.6993657
• 摩尔折射率: 93.9179 cm^3
• 极化性: 35.30694 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.97
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 3