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

• ChemBase编号: 202832
• 分子式: C18H31NO2
• 平均质量: 293.44424
• 单一同位素质量: 293.23547924
• SMILES: C1(CC(OCC1)(CC)C)(C(C)C)CCNCc1occc1
• Canonical SMILES: CCC1(C)OCCC(C1)(CCNCc1ccco1)C(C)C
• InChI: InChI=1S/C18H31NO2/c1-5-17(4)14-18(15(2)3,9-12-21-17)8-10-19-13-16-7-6-11-20-16/h6-7,11,15,19H,5,8-10,12-14H2,1-4H3
• InChIKey: BDNLJAUVIBLENP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258742
• PubChem CID: 4301542

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6880137
• LogD (pH = 7.4): 2.2712848
• Log P: 3.631552
• 摩尔折射率: 86.8741 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