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

• ChemBase编号: 616986
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: c1(nc(c(o1)C)CN1C(c2ccc(cc2)F)CCC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN1CCCC1c1ccc(cc1)F
• InChI: InChI=1S/C23H25FN2O2/c1-3-27-22-9-5-4-7-19(22)23-25-20(16(2)28-23)15-26-14-6-8-21(26)17-10-12-18(24)13-11-17/h4-5,7,9-13,21H,3,6,8,14-15H2,1-2H3
• InChIKey: WXKZPZKFUJPXHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7318745
• LogD (pH = 7.4): 4.356766
• Log P: 4.694214
• 摩尔折射率: 118.2912 cm^3
• 极化性: 41.953354 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 4.5
• LOG S: -4.67
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4