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

• ChemBase编号: 615156
• 分子式: C19H18F2N4O2
• 平均质量: 372.3686264
• 单一同位素质量: 372.13978228
• SMILES: c12c(noc1CCN(C2)Cc1cnc(nc1)COC)c1cc(c(cc1)F)F
• Canonical SMILES: COCc1ncc(cn1)CN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H18F2N4O2/c1-26-11-18-22-7-12(8-23-18)9-25-5-4-17-14(10-25)19(24-27-17)13-2-3-15(20)16(21)6-13/h2-3,6-8H,4-5,9-11H2,1H3
• InChIKey: UVQIZDZAEIOCTE-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}-2-(methoxymethyl)pyrimidine
• IUPAC传统名: 5-{[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-2-(methoxymethyl)pyrimidine
• 别名: 3-(3,4-difluorophenyl)-5-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3353571
• LogD (pH = 7.4): 2.4230766
• Log P: 2.4904613
• 摩尔折射率: 96.8919 cm^3
• 极化性: 36.879753 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.4
• LOG S: -1.25
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5