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

• ChemBase编号: 365125
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(nc(c(o1)C)CN1C(c2cc(OC)ccc2)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1cccc(c1)C1CCCN1Cc1nc(oc1C)c1ccccc1OC
• InChI: InChI=1S/C23H26N2O3/c1-16-20(24-23(28-16)19-10-4-5-12-22(19)27-3)15-25-13-7-11-21(25)17-8-6-9-18(14-17)26-2/h4-6,8-10,12,14,21H,7,11,13,15H2,1-3H3
• InChIKey: ZAEJNKLUJOLPRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
• IUPAC传统名: 2-(2-methoxyphenyl)-4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
• 别名: 2-(2-methoxyphenyl)-4-{[2-(3-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): 1.7822734
• LogD (pH = 7.4): 3.5076697
• Log P: 4.0370326
• 摩尔折射率: 119.7894 cm^3
• 极化性: 42.988754 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.74
• LOG S: -3.63
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4