1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-phenylpyrrolidin-3-ol

• ChemBase编号: 389924
• 分子式: C21H21ClN2O2
• 平均质量: 368.85664
• 单一同位素质量: 368.1291556
• SMILES: c1(nc(c(o1)C)CN1CC(CC1)(c1ccccc1)O)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCC(C1)(O)c1ccccc1)c1ccccc1Cl
• InChI: InChI=1S/C21H21ClN2O2/c1-15-19(23-20(26-15)17-9-5-6-10-18(17)22)13-24-12-11-21(25,14-24)16-7-3-2-4-8-16/h2-10,25H,11-14H2,1H3
• InChIKey: AKMHDEIRQIXYPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-phenylpyrrolidin-3-ol
• IUPAC传统名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-phenylpyrrolidin-3-ol
• 别名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-phenylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.669392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1256938
• LogD (pH = 7.4): 2.896945
• Log P: 3.6727238
• 摩尔折射率: 113.2051 cm^3
• 极化性: 40.440693 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.6
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4