N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 851757
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C1(C(=O)N(Cc2nc(on2)C)C)CN(C(=O)C1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CC(CC1=O)C(=O)N(Cc1noc(n1)C)C
• InChI: InChI=1S/C18H22N4O3/c1-12-4-6-14(7-5-12)9-22-10-15(8-17(22)23)18(24)21(3)11-16-19-13(2)25-20-16/h4-7,15H,8-11H2,1-3H3
• InChIKey: JYGQXCPEJSSMNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: N-methyl-1-(4-methylbenzyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-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): 1.2116674
• LogD (pH = 7.4): 1.2116674
• Log P: 1.2116674
• 摩尔折射率: 93.69 cm^3
• 极化性: 35.01873 Å^3
• 极化表面积: 79.54 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: 0
• Log P: 1.55
• LOG S: -3.02
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5