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

• ChemBase编号: 820300
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: n1c(c(oc1c1ccc(cc1)OCC)C)CN1C(c2c(OC)cccc2)CCC1
• Canonical SMILES: CCOc1ccc(cc1)c1nc(c(o1)C)CN1CCCC1c1ccccc1OC
• InChI: InChI=1S/C24H28N2O3/c1-4-28-19-13-11-18(12-14-19)24-25-21(17(2)29-24)16-26-15-7-9-22(26)20-8-5-6-10-23(20)27-3/h5-6,8,10-14,22H,4,7,9,15-16H2,1-3H3
• InChIKey: REOIKWHIZHINMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethoxyphenyl)-4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
• IUPAC传统名: 2-(4-ethoxyphenyl)-4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
• 别名: 2-(4-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): 2.2185814
• LogD (pH = 7.4): 3.9220977
• Log P: 4.3938403
• 摩尔折射率: 124.538 cm^3
• 极化性: 44.825996 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: 4.83
• LOG S: -4.26
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4