[3-({1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 340013
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C19H24N2O3/c1-13(2)18-10-17(20-24-18)19(23)21-7-6-15(11-21)8-14-4-3-5-16(9-14)12-22/h3-5,9-10,13,15,22H,6-8,11-12H2,1-2H3
• InChIKey: VMIHRNVOKZTVSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-({1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: (3-{[1-(5-isopropyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: [3-({1-[(5-isopropylisoxazol-3-yl)carbonyl]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): 2.6904836
• LogD (pH = 7.4): 2.6904836
• Log P: 2.6904836
• 摩尔折射率: 93.6696 cm^3
• 极化性: 35.135513 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: 0.92
• LOG S: -2.38
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5