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

• ChemBase编号: 188804
• 分子式: C26H37NO3
• 平均质量: 411.57688
• 单一同位素质量: 411.27734405
• SMILES: c1(c(ccc(c1)CNCCC(C1CC(OCC1)(C)C)Cc1ccccc1)OC)OC
• Canonical SMILES: COc1cc(CNCCC(C2CCOC(C2)(C)C)Cc2ccccc2)ccc1OC
• InChI: InChI=1S/C26H37NO3/c1-26(2)18-23(13-15-30-26)22(16-20-8-6-5-7-9-20)12-14-27-19-21-10-11-24(28-3)25(17-21)29-4/h5-11,17,22-23,27H,12-16,18-19H2,1-4H3
• InChIKey: XENNHJMHYSULQK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244714
• PubChem CID: 3839668

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8134462
• LogD (pH = 7.4): 2.7414494
• Log P: 5.011766
• 摩尔折射率: 123.1065 cm^3
• 极化性: 48.492817 Å^3
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 10
• 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