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

• ChemBase编号: 553965
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1C(c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1C)c1nc(c(o1)C)CN1CCCC1c1ccccc1OC
• InChI: InChI=1S/C24H28N2O3/c1-16-14-18(11-12-22(16)27-3)24-25-20(17(2)29-24)15-26-13-7-9-21(26)19-8-5-6-10-23(19)28-4/h5-6,8,10-12,14,21H,7,9,13,15H2,1-4H3
• InChIKey: ZGTHYSWEKKPLCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-3-methylphenyl)-4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
• IUPAC传统名: 2-(4-methoxy-3-methylphenyl)-4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
• 别名: 2-(4-methoxy-3-methylphenyl)-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): 2.3599138
• LogD (pH = 7.4): 4.0679493
• Log P: 4.550454
• 摩尔折射率: 124.8306 cm^3
• 极化性: 44.74843 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: 4.8
• LOG S: -4.34
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4