N-cyclohexyl-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-(4-methyl-2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 394602
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: N1(C(=O)CC(C1)C)CC(=O)N(Cc1cc(c(cc1C)OC)C)C1CCCCC1
• Canonical SMILES: COc1cc(C)c(cc1C)CN(C(=O)CN1CC(CC1=O)C)C1CCCCC1
• InChI: InChI=1S/C23H34N2O3/c1-16-10-22(26)24(13-16)15-23(27)25(20-8-6-5-7-9-20)14-19-11-18(3)21(28-4)12-17(19)2/h11-12,16,20H,5-10,13-15H2,1-4H3
• InChIKey: KIRWKXYRXKIOEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-(4-methyl-2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-cyclohexyl-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-(4-methyl-2-oxopyrrolidin-1-yl)acetamide
• 别名: N-cyclohexyl-N-(4-methoxy-2,5-dimethylbenzyl)-2-(4-methyl-2-oxopyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.39754
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5203476
• LogD (pH = 7.4): 3.5203476
• Log P: 3.5203476
• 摩尔折射率: 111.4988 cm^3
• 极化性: 43.11274 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 4.04
• LOG S: -5.47
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6