2-(2,3-dihydro-1H-inden-1-yl)-N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)acetamide

• ChemBase编号: 697567
• 分子式: C21H32N2O
• 平均质量: 328.49158
• 单一同位素质量: 328.25146365
• SMILES: C1(c2c(CC1)cccc2)CC(=O)NCC1(N(CC)C)CCCCC1
• Canonical SMILES: CCN(C1(CCCCC1)CNC(=O)CC1CCc2c1cccc2)C
• InChI: InChI=1S/C21H32N2O/c1-3-23(2)21(13-7-4-8-14-21)16-22-20(24)15-18-12-11-17-9-5-6-10-19(17)18/h5-6,9-10,18H,3-4,7-8,11-16H2,1-2H3,(H,22,24)
• InChIKey: LTNKHEQFUMSYLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.199148
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.4754248
• LogD (pH = 7.4): 1.5730451
• Log P: 3.9075024
• 摩尔折射率: 100.1446 cm^3
• 极化性: 39.174095 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 4.03
• LOG S: -5.04
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6