1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 692433
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: N1(C(=O)Cc2onc(c2)C)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C18H22N2O3/c1-13-7-17(23-19-13)10-18(22)20-6-5-15(11-20)8-14-3-2-4-16(9-14)12-21/h2-4,7,9,15,21H,5-6,8,10-12H2,1H3
• InChIKey: DIGKWGXNUFUKNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: [3-({1-[(3-methylisoxazol-5-yl)acetyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2491087
• LogD (pH = 7.4): 1.2491134
• Log P: 1.2491134
• 摩尔折射率: 88.4167 cm^3
• 极化性: 33.497826 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.39
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5