2-(2,4-dimethoxy-3-methylphenyl)-4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole

• ChemBase编号: 458967
• 分子式: C24H27FN2O3
• 平均质量: 410.4811832
• 单一同位素质量: 410.20057095
• SMILES: c1(nc(c(o1)C)CN1C(c2ccc(cc2)F)CCC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1oc(c(n1)CN1CCCC1c1ccc(cc1)F)C
• InChI: InChI=1S/C24H27FN2O3/c1-15-22(28-3)12-11-19(23(15)29-4)24-26-20(16(2)30-24)14-27-13-5-6-21(27)17-7-9-18(25)10-8-17/h7-12,21H,5-6,13-14H2,1-4H3
• InChIKey: LAGATMVNGJDIHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxy-3-methylphenyl)-4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
• IUPAC传统名: 2-(2,4-dimethoxy-3-methylphenyl)-4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
• 别名: 2-(2,4-dimethoxy-3-methylphenyl)-4-{[2-(4-fluorophenyl)-1-pyrrolidinyl]methyl}-5-methyl-1,3-oxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7275066
• LogD (pH = 7.4): 4.353844
• Log P: 4.693156
• 摩尔折射率: 125.047 cm^3
• 极化性: 44.395973 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.53
• LOG S: -4.55
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4