N-cyclohexyl-N-[(2-methylphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 568868
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C(=O)(N(Cc1c(C)cccc1)C1CCCCC1)CN1C(=O)CCC1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccccc1C)CN1CCCC1=O
• InChI: InChI=1S/C20H28N2O2/c1-16-8-5-6-9-17(16)14-22(18-10-3-2-4-11-18)20(24)15-21-13-7-12-19(21)23/h5-6,8-9,18H,2-4,7,10-15H2,1H3
• InChIKey: RTPQCBACYCWNKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[(2-methylphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-cyclohexyl-N-[(2-methylphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-cyclohexyl-N-(2-methylbenzyl)-2-(2-oxopyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.397976
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7996247
• LogD (pH = 7.4): 2.7996247
• Log P: 2.7996247
• 摩尔折射率: 95.5228 cm^3
• 极化性: 36.98856 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5