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

• ChemBase编号: 715204
• 分子式: C21H20ClFN2O
• 平均质量: 370.8477032
• 单一同位素质量: 370.12481917
• SMILES: c1(nc(c(o1)C)CN1C(c2ccc(cc2)F)CCC1)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C21H20ClFN2O/c1-14-19(24-21(26-14)17-5-2-3-6-18(17)22)13-25-12-4-7-20(25)15-8-10-16(23)11-9-15/h2-3,5-6,8-11,20H,4,7,12-13H2,1H3
• InChIKey: CAVIQWYEQGSTFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.125032
• LogD (pH = 7.4): 4.7550254
• Log P: 5.0991216
• 摩尔折射率: 111.8842 cm^3
• 极化性: 39.47403 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.99
• LOG S: -4.83
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4