1-[cyclohexyl(methyl)amino]-3-(3-{[(2-methoxy-2-methylpropyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase编号: 502276
• 分子式: C22H38N2O3
• 平均质量: 378.54872
• 单一同位素质量: 378.28824309
• SMILES: N(CC(COc1cc(CNCC(OC)(C)C)ccc1)O)(C1CCCCC1)C
• Canonical SMILES: COC(CNCc1cccc(c1)OCC(CN(C1CCCCC1)C)O)(C)C
• InChI: InChI=1S/C22H38N2O3/c1-22(2,26-4)17-23-14-18-9-8-12-21(13-18)27-16-20(25)15-24(3)19-10-6-5-7-11-19/h8-9,12-13,19-20,23,25H,5-7,10-11,14-17H2,1-4H3
• InChIKey: JNLGRZPMLVSAOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-(3-{[(2-methoxy-2-methylpropyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-(3-{[(2-methoxy-2-methylpropyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-(3-{[(2-methoxy-2-methylpropyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079616
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3490071
• LogD (pH = 7.4): -0.9776373
• Log P: 3.2116797
• 摩尔折射率: 110.8655 cm^3
• 极化性: 44.108147 Å^3
• 极化表面积: 53.96 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: 5
• 质子供体: 2
• Log P: 3.47
• LOG S: -2.91
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 10