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

• ChemBase编号: 768253
• 分子式: C22H23FN2O
• 平均质量: 350.4292232
• 单一同位素质量: 350.17944159
• SMILES: c1(nc(c(o1)C)CN1C(c2ccc(cc2)F)CCC1)c1c(C)cccc1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C22H23FN2O/c1-15-6-3-4-7-19(15)22-24-20(16(2)26-22)14-25-13-5-8-21(25)17-9-11-18(23)12-10-17/h3-4,6-7,9-12,21H,5,8,13-14H2,1-2H3
• InChIKey: MQVUAVFNLAIJCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9787974
• LogD (pH = 7.4): 4.6317286
• Log P: 5.008498
• 摩尔折射率: 112.1206 cm^3
• 极化性: 39.35871 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: 4.71
• LOG S: -4.65
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4