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

• ChemBase编号: 726474
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)CC(C(=O)N(Cc2nnc(o2)CC)C)C1)c1ccc(cc1)C(C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)C1CC(=O)N(C1)c1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C20H26N4O3/c1-5-17-21-22-18(27-17)12-23(4)20(26)15-10-19(25)24(11-15)16-8-6-14(7-9-16)13(2)3/h6-9,13,15H,5,10-12H2,1-4H3
• InChIKey: ZJHVVRDVDDWNSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.2669
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1687757
• LogD (pH = 7.4): 1.1687757
• Log P: 1.1687757
• 摩尔折射率: 102.7573 cm^3
• 极化性: 38.675453 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.46
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6