N-(5-methyl-2-pentanamidophenyl)cyclohex-3-ene-1-carboxamide

• ChemBase编号: 628785
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: C(=O)(Nc1c(NC(=O)CCCC)ccc(c1)C)C1CC=CCC1
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)C1CCC=CC1)C
• InChI: InChI=1S/C19H26N2O2/c1-3-4-10-18(22)20-16-12-11-14(2)13-17(16)21-19(23)15-8-6-5-7-9-15/h5-6,11-13,15H,3-4,7-10H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: DPUJROSBFBUYHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-2-pentanamidophenyl)cyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-(5-methyl-2-pentanamidophenyl)cyclohex-3-ene-1-carboxamide
• 别名: N-[5-methyl-2-(pentanoylamino)phenyl]cyclohex-3-ene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.652547
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.303342
• LogD (pH = 7.4): 4.3033395
• Log P: 4.303342
• 摩尔折射率: 96.9729 cm^3
• 极化性: 35.61417 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 3.6
• LOG S: -4.57
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6