[(3,4-dimethoxyphenyl)methyl]({2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl})amine hydrochloride

• ChemBase编号: 184438
• 分子式: C25H36ClNO4
• 平均质量: 450.01064
• 单一同位素质量: 449.23328632
• SMILES: C1(c2ccc(cc2)OC)(CC(OCC1)(C)C)CCNCc1cc(c(cc1)OC)OC.Cl
• Canonical SMILES: COc1ccc(cc1)C1(CCNCc2ccc(c(c2)OC)OC)CCOC(C1)(C)C.Cl
• InChI: InChI=1S/C25H35NO4.ClH/c1-24(2)18-25(13-15-30-24,20-7-9-21(27-3)10-8-20)12-14-26-17-19-6-11-22(28-4)23(16-19)29-5;/h6-11,16,26H,12-15,17-18H2,1-5H3;1H
• InChIKey: VCNCRCCJPORBFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,4-dimethoxyphenyl)methyl]({2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl})amine hydrochloride
• IUPAC传统名: [(3,4-dimethoxyphenyl)methyl]({2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl})amine hydrochloride

登记号

• PubChem SID: 164240348
• PubChem CID: 44668993

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.77393204
• LogD (pH = 7.4): 1.6512222
• Log P: 3.9779854
• 摩尔折射率: 120.2942 cm^3
• 极化性: 47.303905 Å^3
• 极化表面积: 48.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds