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

• ChemBase编号: 201958
• 分子式: C18H31NO2
• 平均质量: 293.44424
• 单一同位素质量: 293.23547924
• SMILES: C1(CC(OCC1)(C)C)C(C(C)C)CCNCc1occc1
• Canonical SMILES: CC(C(C1CCOC(C1)(C)C)CCNCc1ccco1)C
• InChI: InChI=1S/C18H31NO2/c1-14(2)17(15-8-11-21-18(3,4)12-15)7-9-19-13-16-6-5-10-20-16/h5-6,10,14-15,17,19H,7-9,11-13H2,1-4H3
• InChIKey: HNVRQBGJTGWGDS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257868
• PubChem CID: 3749361

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6214543
• LogD (pH = 7.4): 2.2253997
• Log P: 3.5405703
• 摩尔折射率: 87.0246 cm^3
• 极化性: 34.46644 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