1-[cyclohexyl(methyl)amino]-3-(2-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}phenoxy)propan-2-ol

• ChemBase编号: 450270
• 分子式: C23H38N2O2
• 平均质量: 374.56002
• 单一同位素质量: 374.29332847
• SMILES: c1(CN(CC(=C)C)CC)c(OCC(CN(C2CCCCC2)C)O)cccc1
• Canonical SMILES: CCN(Cc1ccccc1OCC(CN(C1CCCCC1)C)O)CC(=C)C
• InChI: InChI=1S/C23H38N2O2/c1-5-25(15-19(2)3)16-20-11-9-10-14-23(20)27-18-22(26)17-24(4)21-12-7-6-8-13-21/h9-11,14,21-22,26H,2,5-8,12-13,15-18H2,1,3-4H3
• InChIKey: LNBUGBSHIIICAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-(2-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-(2-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-(2-{[ethyl(2-methyl-2-propen-1-yl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.07959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9114206
• LogD (pH = 7.4): 0.9549944
• Log P: 4.2759705
• 摩尔折射率: 114.253 cm^3
• 极化性: 45.043884 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.9
• LOG S: -2.5
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 10