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

• ChemBase编号: 589302
• 分子式: C18H17FN4O2
• 平均质量: 340.3515832
• 单一同位素质量: 340.13355402
• SMILES: c12c(noc1CCN(C2)c1cc(ncn1)COC)c1cc(F)ccc1
• Canonical SMILES: COCc1ncnc(c1)N1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C18H17FN4O2/c1-24-10-14-8-17(21-11-20-14)23-6-5-16-15(9-23)18(22-25-16)12-3-2-4-13(19)7-12/h2-4,7-8,11H,5-6,9-10H2,1H3
• InChIKey: VAANAKKUAUOZMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-(methoxymethyl)pyrimidine
• IUPAC传统名: 4-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-(methoxymethyl)pyrimidine
• 别名: 3-(3-fluorophenyl)-5-[6-(methoxymethyl)pyrimidin-4-yl]-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): 2.6939812
• LogD (pH = 7.4): 2.7053232
• Log P: 2.7054698
• 摩尔折射率: 92.842 cm^3
• 极化性: 34.958923 Å^3
• 极化表面积: 64.28 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: 0
• Log P: 1.21
• LOG S: -2.71
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4