N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 849006
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCC1(N(CC)C)CCCCC1
• Canonical SMILES: CCN(C1(CCCCC1)CNC(=O)Cc1c(C)[nH]c2c1cc(C)cc2C)C
• InChI: InChI=1S/C23H35N3O/c1-6-26(5)23(10-8-7-9-11-23)15-24-21(27)14-19-18(4)25-22-17(3)12-16(2)13-20(19)22/h12-13,25H,6-11,14-15H2,1-5H3,(H,24,27)
• InChIKey: BJAFSYIOADEHDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.148783
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.0193088
• LogD (pH = 7.4): 2.116935
• Log P: 4.4513855
• 摩尔折射率: 114.0746 cm^3
• 极化性: 44.979603 Å^3
• 极化表面积: 48.13 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: 4.23
• LOG S: -5.51
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 6