(2H-1,3-benzodioxol-5-ylmethyl)({2-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl})amine

• ChemBase编号: 200660
• 分子式: C20H31NO3
• 平均质量: 333.46504
• 单一同位素质量: 333.23039386
• SMILES: C1(CC(OCC1)(C)C)(C(C)C)CCNCc1cc2c(OCO2)cc1
• Canonical SMILES: CC(C1(CCNCc2ccc3c(c2)OCO3)CCOC(C1)(C)C)C
• InChI: InChI=1S/C20H31NO3/c1-15(2)20(8-10-24-19(3,4)13-20)7-9-21-12-16-5-6-17-18(11-16)23-14-22-17/h5-6,11,15,21H,7-10,12-14H2,1-4H3
• InChIKey: DMFDYEIPMKZHSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)({2-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl})amine
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)[2-(4-isopropyl-2,2-dimethyloxan-4-yl)ethyl]amine

登记号

• PubChem SID: 164256570
• PubChem CID: 3822245

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4734656
• LogD (pH = 7.4): 1.3995489
• Log P: 3.6720164
• 摩尔折射率: 95.7261 cm^3
• 极化性: 38.219013 Å^3
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds