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

• ChemBase编号: 842463
• 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)CN1C(c2ccc(cc2)F)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN1CCCC1c1ccc(cc1)F
• InChI: InChI=1S/C23H23FN2O3/c1-15-20(14-26-13-3-4-21(26)16-9-11-19(24)12-10-16)25-22(29-15)17-5-7-18(8-6-17)23(27)28-2/h5-12,21H,3-4,13-14H2,1-2H3
• InChIKey: LGKLABDCBKPHBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-(4-{[2-(4-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): 2.5056314
• LogD (pH = 7.4): 4.143616
• Log P: 4.4985538
• 摩尔折射率: 119.1047 cm^3
• 极化性: 42.01663 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: 4.51
• LOG S: -4.89
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5