4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-5-phenyl-1,2-oxazole

• ChemBase编号: 486886
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c1(C(=O)N2CC(c3c(ccc(c3)OC)OC)CC2)c(onc1)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)C(=O)c1cnoc1c1ccccc1)OC
• InChI: InChI=1S/C22H22N2O4/c1-26-17-8-9-20(27-2)18(12-17)16-10-11-24(14-16)22(25)19-13-23-28-21(19)15-6-4-3-5-7-15/h3-9,12-13,16H,10-11,14H2,1-2H3
• InChIKey: QSTHLAPAHYMMMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-5-phenyl-1,2-oxazole
• IUPAC传统名: 4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-5-phenyl-1,2-oxazole
• 别名: 4-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]carbonyl}-5-phenylisoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7922416
• LogD (pH = 7.4): 2.7922418
• Log P: 2.7922418
• 摩尔折射率: 106.4195 cm^3
• 极化性: 41.369877 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.51
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5