5-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy}-4,6-dimethyl-2-(propan-2-yl)pyrimidine

• ChemBase编号: 469298
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1c(oc(c1COc1c(nc(nc1C)C(C)C)C)C)c1occc1
• Canonical SMILES: CC(c1nc(C)c(c(n1)C)OCc1nc(oc1C)c1ccco1)C
• InChI: InChI=1S/C18H21N3O3/c1-10(2)17-19-11(3)16(12(4)20-17)23-9-14-13(5)24-18(21-14)15-7-6-8-22-15/h6-8,10H,9H2,1-5H3
• InChIKey: OGUQBWYSISEVQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy}-4,6-dimethyl-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 5-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy}-2-isopropyl-4,6-dimethylpyrimidine
• 别名: 5-{[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methoxy}-2-isopropyl-4,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.085927
• LogD (pH = 7.4): 3.0941756
• Log P: 3.094282
• 摩尔折射率: 99.6363 cm^3
• 极化性: 34.539555 Å^3
• 极化表面积: 74.18 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: 3.25
• LOG S: -4.36
• 极化表面积: 74.18 Å^2
• 可自由旋转的化学键: 5