[(3,4-dimethoxyphenyl)methyl][3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]amine

• ChemBase编号: 211021
• 分子式: C24H41NO3
• 平均质量: 391.58724
• 单一同位素质量: 391.30864418
• SMILES: c1(c(ccc(c1)CNCCC(C1CC(OCC1)(C)C)CCC(C)C)OC)OC
• Canonical SMILES: COc1cc(CNCCC(C2CCOC(C2)(C)C)CCC(C)C)ccc1OC
• InChI: InChI=1S/C24H41NO3/c1-18(2)7-9-20(21-12-14-28-24(3,4)16-21)11-13-25-17-19-8-10-22(26-5)23(15-19)27-6/h8,10,15,18,20-21,25H,7,9,11-14,16-17H2,1-6H3
• InChIKey: GTEPJOQKWIWTCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,4-dimethoxyphenyl)methyl][3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]amine
• IUPAC传统名: [(3,4-dimethoxyphenyl)methyl][3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]amine

登记号

• PubChem SID: 164266931
• PubChem CID: 4837364

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8557539
• LogD (pH = 7.4): 2.7833855
• Log P: 5.0541186
• 摩尔折射率: 116.7621 cm^3
• 极化性: 46.330845 Å^3
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds