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

• ChemBase编号: 200598
• 分子式: C17H29NO2
• 平均质量: 279.41766
• 单一同位素质量: 279.21982917
• SMILES: C1(CC(OCC1)(C)C)(C(C)C)CCNCc1occc1
• Canonical SMILES: CC(C1(CCNCc2ccco2)CCOC(C1)(C)C)C
• InChI: InChI=1S/C17H29NO2/c1-14(2)17(8-11-20-16(3,4)13-17)7-9-18-12-15-6-5-10-19-15/h5-6,10,14,18H,7-9,11-13H2,1-4H3
• InChIKey: ZJLQNGZFFWDROY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256508
• PubChem CID: 5106636

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.16549125
• LogD (pH = 7.4): 1.7487624
• Log P: 3.1090295
• 摩尔折射率: 82.3501 cm^3
• 极化性: 32.622513 Å^3
• 极化表面积: 34.4 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