4-({[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]amino}methyl)-N,N-dimethylaniline

• ChemBase编号: 187326
• 分子式: C26H38N2O2
• 平均质量: 410.59212
• 单一同位素质量: 410.29332847
• SMILES: c1(C(C2CC(OCC2)(C)C)CCNCc2ccc(N(C)C)cc2)c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(C1CCOC(C1)(C)C)CCNCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C26H38N2O2/c1-26(2)18-21(15-17-30-26)23(24-8-6-7-9-25(24)29-5)14-16-27-19-20-10-12-22(13-11-20)28(3)4/h6-13,21,23,27H,14-19H2,1-5H3
• InChIKey: UQIXJXNXIKMAAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]amino}methyl)-N,N-dimethylaniline
• IUPAC传统名: 4-({[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]amino}methyl)-N,N-dimethylaniline

登记号

• PubChem SID: 164243236
• PubChem CID: 2903006

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5720112
• LogD (pH = 7.4): 2.2919664
• Log P: 4.8329124
• 摩尔折射率: 126.4709 cm^3
• 极化性: 48.966557 Å^3
• 极化表面积: 33.73 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

• 简要说明: 2 Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds