1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-({[(3-methylphenyl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 865230
• 分子式: C26H38N2O3
• 平均质量: 426.59152
• 单一同位素质量: 426.28824309
• SMILES: N(CC(COc1c(cc(cc1)CNCc1cc(ccc1)C)OC)O)(C1CCCCC1)C
• Canonical SMILES: COc1cc(CNCc2cccc(c2)C)ccc1OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C26H38N2O3/c1-20-8-7-9-21(14-20)16-27-17-22-12-13-25(26(15-22)30-3)31-19-24(29)18-28(2)23-10-5-4-6-11-23/h7-9,12-15,23-24,27,29H,4-6,10-11,16-19H2,1-3H3
• InChIKey: GWSMDOAHDLUZJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-({[(3-methylphenyl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-({[(3-methylphenyl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-(2-methoxy-4-{[(3-methylbenzyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079431
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8081008
• LogD (pH = 7.4): 0.79035795
• Log P: 4.641727
• 摩尔折射率: 126.882 cm^3
• 极化性: 49.937977 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: 4.13
• LOG S: -4.17
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 10