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

• ChemBase编号: 411159
• 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(c1)CNCC1CCCCC1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCC1CCCCC1
• InChI: InChI=1S/C26H38N2O3/c1-28(18-22-11-7-4-8-12-22)19-24(29)20-31-26-15-23(13-14-25(26)30-2)17-27-16-21-9-5-3-6-10-21/h4,7-8,11-15,21,24,27,29H,3,5-6,9-10,16-20H2,1-2H3
• InChIKey: MWCNFXZUOKUSNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078878
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6870693
• LogD (pH = 7.4): 0.85373193
• Log P: 4.443318
• 摩尔折射率: 126.5716 cm^3
• 极化性: 50.016968 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.95
• LOG S: -3.77
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 11