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

• ChemBase编号: 737718
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: c1(nc(c(o1)C)CN1C(c2c(OC)cccc2)CCC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1ccccc1C1CCCN1Cc1nc(oc1C)c1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C25H30N2O4/c1-16-22(28-3)13-12-19(24(16)30-5)25-26-20(17(2)31-25)15-27-14-8-10-21(27)18-9-6-7-11-23(18)29-4/h6-7,9,11-13,21H,8,10,14-15H2,1-5H3
• InChIKey: RMTGDHYBXPQZBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxy-3-methylphenyl)-4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
• IUPAC传统名: 2-(2,4-dimethoxy-3-methylphenyl)-4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
• 别名: 2-(2,4-dimethoxy-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2633543
• LogD (pH = 7.4): 3.9524167
• Log P: 4.3927827
• 摩尔折射率: 131.2938 cm^3
• 极化性: 47.263554 Å^3
• 极化表面积: 56.96 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: 6
• 质子供体: 0
• Log P: 4.3
• LOG S: -3.87
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 4