2-[({2-[2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl}amino)methyl]phenol hydrochloride

• ChemBase编号: 189401
• 分子式: C24H34ClNO3
• 平均质量: 419.98466
• 单一同位素质量: 419.22272163
• SMILES: C1(c2ccc(cc2)OC)(CC(OCC1)(CC)C)CCNCc1c(O)cccc1.Cl
• Canonical SMILES: CCC1(C)OCCC(C1)(CCNCc1ccccc1O)c1ccc(cc1)OC.Cl
• InChI: InChI=1S/C24H33NO3.ClH/c1-4-23(2)18-24(14-16-28-23,20-9-11-21(27-3)12-10-20)13-15-25-17-19-7-5-6-8-22(19)26;/h5-12,25-26H,4,13-18H2,1-3H3;1H
• InChIKey: DVERFKWCBMEUGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({2-[2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl}amino)methyl]phenol hydrochloride
• IUPAC传统名: 2-[({2-[2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl}amino)methyl]phenol hydrochloride

登记号

• PubChem SID: 164245311
• PubChem CID: 45488550

理论计算性质

• Acid pKa: 8.121944
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3854707
• LogD (pH = 7.4): 2.5992796
• Log P: 3.3406909
• 摩尔折射率: 113.8727 cm^3
• 极化性: 44.72501 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 简要说明: 2 Isomers
• 分类: Derivatives & analogs of Natural Compounds