N-{4-methyl-2-[2-(2-oxopyrrolidin-1-yl)propanamido]phenyl}cyclohexanecarboxamide

• ChemBase编号: 682336
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(C(=O)Nc2c(NC(=O)C3CCCCC3)ccc(c2)C)C)C(=O)CCC1
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)C(N1CCCC1=O)C)NC(=O)C1CCCCC1
• InChI: InChI=1S/C21H29N3O3/c1-14-10-11-17(22-21(27)16-7-4-3-5-8-16)18(13-14)23-20(26)15(2)24-12-6-9-19(24)25/h10-11,13,15-16H,3-9,12H2,1-2H3,(H,22,27)(H,23,26)
• InChIKey: IHCUZMGETOBDQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-methyl-2-[2-(2-oxopyrrolidin-1-yl)propanamido]phenyl}cyclohexanecarboxamide
• IUPAC传统名: N-{4-methyl-2-[2-(2-oxopyrrolidin-1-yl)propanamido]phenyl}cyclohexanecarboxamide
• 别名: N-(4-methyl-2-{[2-(2-oxopyrrolidin-1-yl)propanoyl]amino}phenyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.223246
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9897501
• LogD (pH = 7.4): 2.989744
• Log P: 2.9897501
• 摩尔折射率: 107.1168 cm^3
• 极化性: 40.02792 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 2.59
• LOG S: -4.12
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5