(4-{[1-(dimethyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 624993
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(C(=O)N2CC(Cc3ccc(cc3)CO)CC2)c(onc1C)C
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C18H22N2O3/c1-12-17(13(2)23-19-12)18(22)20-8-7-16(10-20)9-14-3-5-15(11-21)6-4-14/h3-6,16,21H,7-11H2,1-2H3
• InChIKey: ZYGWETLRQFROOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[1-(dimethyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (4-{[1-(dimethyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: [4-({1-[(3,5-dimethylisoxazol-4-yl)carbonyl]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): 1.548499
• LogD (pH = 7.4): 1.5485082
• Log P: 1.5485083
• 摩尔折射率: 89.6375 cm^3
• 极化性: 33.217136 Å^3
• 极化表面积: 66.57 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: 0.5
• LOG S: -1.92
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4