N-cyclohexyl-3-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetamido]propanamide

• ChemBase编号: 613337
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)Cc1c(C)[nH]c2c1cc(C)cc2C
• InChI: InChI=1S/C22H31N3O2/c1-14-11-15(2)22-19(12-14)18(16(3)24-22)13-21(27)23-10-9-20(26)25-17-7-5-4-6-8-17/h11-12,17,24H,4-10,13H2,1-3H3,(H,23,27)(H,25,26)
• InChIKey: NJSJUFOTYVRCJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetamido]propanamide
• IUPAC传统名: N-cyclohexyl-3-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetamido]propanamide
• 别名: N~1~-cyclohexyl-N~3~-[(2,5,7-trimethyl-1H-indol-3-yl)acetyl]-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.638542
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.2838936
• LogD (pH = 7.4): 3.2838936
• Log P: 3.2838936
• 摩尔折射率: 108.9202 cm^3
• 极化性: 42.77189 Å^3
• 极化表面积: 73.99 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: 3
• Log P: 2.94
• LOG S: -4.41
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 6