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

• ChemBase编号: 330738
• 分子式: C23H23FN2O3
• 平均质量: 394.4387232
• 单一同位素质量: 394.16927083
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CC(c2c(F)cccc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C23H23FN2O3/c1-15-21(14-26-12-11-18(13-26)19-5-3-4-6-20(19)24)25-22(29-15)16-7-9-17(10-8-16)23(27)28-2/h3-10,18H,11-14H2,1-2H3
• InChIKey: LFWFXJRRQIKWPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6634936
• LogD (pH = 7.4): 3.4349084
• Log P: 4.2130904
• 摩尔折射率: 119.3885 cm^3
• 极化性: 41.944183 Å^3
• 极化表面积: 55.57 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: 4.31
• LOG S: -5.48
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5