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

• ChemBase编号: 425224
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: c1(nc(c(o1)C)CN1C(c2c(OC)cccc2)CCC1)c1c(C)cccc1
• Canonical SMILES: COc1ccccc1C1CCCN1Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C23H26N2O2/c1-16-9-4-5-10-18(16)23-24-20(17(2)27-23)15-25-14-8-12-21(25)19-11-6-7-13-22(19)26-3/h4-7,9-11,13,21H,8,12,14-15H2,1-3H3
• InChIKey: NUXRTNHGMSWESH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.515153
• LogD (pH = 7.4): 4.223894
• Log P: 4.708125
• 摩尔折射率: 118.3674 cm^3
• 极化性: 42.249878 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.48
• LOG S: -3.93
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4