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

• ChemBase编号: 404186
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C1(C(=O)N(Cc2nnc(o2)CC)C(C)C)CN(C(=O)C1)Cc1ccc(cc1)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)C1CC(=O)N(C1)Cc1ccc(cc1)C)C(C)C
• InChI: InChI=1S/C21H28N4O3/c1-5-18-22-23-19(28-18)13-25(14(2)3)21(27)17-10-20(26)24(12-17)11-16-8-6-15(4)7-9-16/h6-9,14,17H,5,10-13H2,1-4H3
• InChIKey: YCHVEFGPSYSGAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2770855
• LogD (pH = 7.4): 1.2770857
• Log P: 1.2770857
• 摩尔折射率: 107.6101 cm^3
• 极化性: 40.52237 Å^3
• 极化表面积: 79.54 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: 1.87
• LOG S: -3.6
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7