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

• ChemBase编号: 858011
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: c1(nc(c(o1)C)CN1C(c2c(OC)cccc2)CCC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN1CCCC1c1ccccc1OC
• InChI: InChI=1S/C24H28N2O3/c1-4-28-23-14-8-6-11-19(23)24-25-20(17(2)29-24)16-26-15-9-12-21(26)18-10-5-7-13-22(18)27-3/h5-8,10-11,13-14,21H,4,9,12,15-16H2,1-3H3
• InChIKey: MKNQASDFMSSVJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.267701
• LogD (pH = 7.4): 3.9556742
• Log P: 4.3938403
• 摩尔折射率: 124.538 cm^3
• 极化性: 44.833084 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.27
• LOG S: -3.99
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4