N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide

• ChemBase编号: 708100
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nnc(o1)C)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCc1nnc(o1)C
• InChI: InChI=1S/C18H22N4O3/c1-11(2)13-4-6-15(7-5-13)22-10-14(8-17(22)23)18(24)19-9-16-21-20-12(3)25-16/h4-7,11,14H,8-10H2,1-3H3,(H,19,24)
• InChIKey: YUMAQGMQVYRBSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(4-isopropylphenyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(4-isopropylphenyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.318768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24456371
• LogD (pH = 7.4): 0.24455918
• Log P: 0.24456382
• 摩尔折射率: 93.2337 cm^3
• 极化性: 35.00758 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.55
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5