{2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}(furan-2-ylmethyl)amine

• ChemBase编号: 203895
• 分子式: C19H33NO2
• 平均质量: 307.47082
• 单一同位素质量: 307.2511293
• SMILES: c1(occc1)CNCCC1(CC(OCC1)(C)C)CCC(C)C
• Canonical SMILES: CC(CCC1(CCNCc2ccco2)CCOC(C1)(C)C)C
• InChI: InChI=1S/C19H33NO2/c1-16(2)7-8-19(10-13-22-18(3,4)15-19)9-11-20-14-17-6-5-12-21-17/h5-6,12,16,20H,7-11,13-15H2,1-4H3
• InChIKey: SMWWVQMZQWETQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}(furan-2-ylmethyl)amine
• IUPAC传统名: {2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}(furan-2-ylmethyl)amine

登记号

• PubChem SID: 164259805
• PubChem CID: 3598453

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0544257
• LogD (pH = 7.4): 2.637514
• Log P: 3.998167
• 摩尔折射率: 91.5521 cm^3
• 极化性: 36.310658 Å^3
• 极化表面积: 34.4 Å^2
• 可自由旋转的化学键: 8
• 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