1-(2-ethyl-6-methylphenyl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 524336
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)CC(C(=O)N(Cc2ncc[nH]2)C)C1)c1c(cccc1CC)C
• Canonical SMILES: CCc1cccc(c1N1CC(CC1=O)C(=O)N(Cc1[nH]ccn1)C)C
• InChI: InChI=1S/C19H24N4O2/c1-4-14-7-5-6-13(2)18(14)23-11-15(10-17(23)24)19(25)22(3)12-16-20-8-9-21-16/h5-9,15H,4,10-12H2,1-3H3,(H,20,21)
• InChIKey: XDOSKCADJZUNLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethyl-6-methylphenyl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2-ethyl-6-methylphenyl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(2-ethyl-6-methylphenyl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.60737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8412807
• LogD (pH = 7.4): 1.4469457
• Log P: 1.4716676
• 摩尔折射率: 96.2115 cm^3
• 极化性: 36.677265 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.77
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5