[(2,2-dimethyloxan-4-yl)methyl][3-(furan-2-yl)-4-methylpentyl]amine

• ChemBase编号: 199091
• 分子式: C18H31NO2
• 平均质量: 293.44424
• 单一同位素质量: 293.23547924
• SMILES: c1(occc1)C(C(C)C)CCNCC1CC(OCC1)(C)C
• Canonical SMILES: CC(C(c1ccco1)CCNCC1CCOC(C1)(C)C)C
• InChI: InChI=1S/C18H31NO2/c1-14(2)16(17-6-5-10-20-17)7-9-19-13-15-8-11-21-18(3,4)12-15/h5-6,10,14-16,19H,7-9,11-13H2,1-4H3
• InChIKey: IHVFADSYBVMSHU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255001
• PubChem CID: 3796533

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.14971098
• LogD (pH = 7.4): 0.5048727
• Log P: 3.3846629
• 摩尔折射率: 87.1786 cm^3
• 极化性: 34.391262 Å^3
• 极化表面积: 34.4 Å^2
• 可自由旋转的化学键: 7
• 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