[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]({[3-methoxy-4-(propan-2-yloxy)phenyl]methyl})amine

• ChemBase编号: 213525
• 分子式: C26H45NO3
• 平均质量: 419.6404
• 单一同位素质量: 419.33994431
• SMILES: c1(c(cc(cc1)CNCCC(C1CC(OCC1)(C)C)CCC(C)C)OC)OC(C)C
• Canonical SMILES: COc1cc(CNCCC(C2CCOC(C2)(C)C)CCC(C)C)ccc1OC(C)C
• InChI: InChI=1S/C26H45NO3/c1-19(2)8-10-22(23-13-15-29-26(5,6)17-23)12-14-27-18-21-9-11-24(30-20(3)4)25(16-21)28-7/h9,11,16,19-20,22-23,27H,8,10,12-15,17-18H2,1-7H3
• InChIKey: SELYHBJLSFPMJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]({[3-methoxy-4-(propan-2-yloxy)phenyl]methyl})amine
• IUPAC传统名: [3-(2,2-dimethyloxan-4-yl)-6-methylheptyl][(4-isopropoxy-3-methoxyphenyl)methyl]amine

登记号

• PubChem SID: 164269435
• PubChem CID: 4967517

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6294458
• LogD (pH = 7.4): 3.5596316
• Log P: 5.8275013
• 摩尔折射率: 125.9295 cm^3
• 极化性: 50.02012 Å^3
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 12
• 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