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

• ChemBase编号: 635269
• 分子式: C23H25ClN2O3
• 平均质量: 412.9092
• 单一同位素质量: 412.15537035
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1CC(c2c(Cl)cccc2)CC1
• Canonical SMILES: COc1cc(ccc1OC)c1oc(c(n1)CN1CCC(C1)c1ccccc1Cl)C
• InChI: InChI=1S/C23H25ClN2O3/c1-15-20(14-26-11-10-17(13-26)18-6-4-5-7-19(18)24)25-23(29-15)16-8-9-21(27-2)22(12-16)28-3/h4-9,12,17H,10-11,13-14H2,1-3H3
• InChIKey: GVEGCEJZIMMYGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}-2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazole
• IUPAC传统名: 4-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}-2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazole
• 别名: 4-{[3-(2-chlorophenyl)-1-pyrrolidinyl]methyl}-2-(3,4-dimethoxyphenyl)-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): 1.9168484
• LogD (pH = 7.4): 3.677481
• Log P: 4.3556137
• 摩尔折射率: 124.878 cm^3
• 极化性: 44.763737 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: 4.61
• LOG S: -4.72
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4