3-(dimethyl-1,2-oxazol-4-yl)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 600097
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C20H26N2O3/c1-14-19(15(2)25-21-14)7-8-20(24)22-10-9-18(12-22)11-16-3-5-17(13-23)6-4-16/h3-6,18,23H,7-13H2,1-2H3
• InChIKey: DRKQGLQJGCPPJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)propan-1-one
• 别名: [4-({1-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9731883
• LogD (pH = 7.4): 1.9732417
• Log P: 1.9732424
• 摩尔折射率: 98.2899 cm^3
• 极化性: 37.098812 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.42
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6