1-[benzyl(methyl)amino]-3-(5-{[cyclohexyl(methyl)amino]methyl}-2-methoxyphenoxy)propan-2-ol

• ChemBase编号: 833247
• 分子式: C26H38N2O3
• 平均质量: 426.59152
• 单一同位素质量: 426.28824309
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(CN(C2CCCCC2)C)c1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CN(C1CCCCC1)C
• InChI: InChI=1S/C26H38N2O3/c1-27(17-21-10-6-4-7-11-21)19-24(29)20-31-26-16-22(14-15-25(26)30-3)18-28(2)23-12-8-5-9-13-23/h4,6-7,10-11,14-16,23-24,29H,5,8-9,12-13,17-20H2,1-3H3
• InChIKey: MVCFNDDMAJUCOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[benzyl(methyl)amino]-3-(5-{[cyclohexyl(methyl)amino]methyl}-2-methoxyphenoxy)propan-2-ol
• IUPAC传统名: 1-[benzyl(methyl)amino]-3-(5-{[cyclohexyl(methyl)amino]methyl}-2-methoxyphenoxy)propan-2-ol
• 别名: 1-[benzyl(methyl)amino]-3-(5-{[cyclohexyl(methyl)amino]methyl}-2-methoxyphenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8173265
• LogD (pH = 7.4): 1.1229937
• Log P: 4.5113535
• 摩尔折射率: 127.1355 cm^3
• 极化性: 50.016933 Å^3
• 极化表面积: 45.17 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: 1
• Log P: 4.79
• LOG S: -3.09
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10