1-[4-(2-oxo-2-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}ethoxy)phenyl]propan-1-one

• ChemBase编号: 416537
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(noc(c1)C(C)C)C1N(C(=O)COc2ccc(C(=O)CC)cc2)CCC1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N1CCCC1c1noc(c1)C(C)C
• InChI: InChI=1S/C21H26N2O4/c1-4-19(24)15-7-9-16(10-8-15)26-13-21(25)23-11-5-6-18(23)17-12-20(14(2)3)27-22-17/h7-10,12,14,18H,4-6,11,13H2,1-3H3
• InChIKey: MKZRRRVOIXATLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-oxo-2-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}ethoxy)phenyl]propan-1-one
• IUPAC传统名: 1-(4-{2-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-2-oxoethoxy}phenyl)propan-1-one
• 别名: 1-(4-{2-[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]-2-oxoethoxy}phenyl)propan-1-one

理论计算性质

JChem

• Acid pKa: 16.338203
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0674505
• LogD (pH = 7.4): 3.0674515
• Log P: 3.0674515
• 摩尔折射率: 102.2151 cm^3
• 极化性: 39.146564 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.13
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 7