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

• ChemBase编号: 203443
• 分子式: C20H35NO2
• 平均质量: 321.4974
• 单一同位素质量: 321.26677937
• SMILES: c1(occc1)CNCCC1(CC(OCC1)(CC)C)CCC(C)C
• Canonical SMILES: CCC1(C)OCCC(C1)(CCNCc1ccco1)CCC(C)C
• InChI: InChI=1S/C20H35NO2/c1-5-19(4)16-20(11-14-23-19,9-8-17(2)3)10-12-21-15-18-7-6-13-22-18/h6-7,13,17,21H,5,8-12,14-16H2,1-4H3
• InChIKey: VHLPQWRVCDNNDT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259353
• PubChem CID: 4253023

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5769482
• LogD (pH = 7.4): 3.1600366
• Log P: 4.5206895
• 摩尔折射率: 96.0761 cm^3
• 极化性: 38.15513 Å^3
• 极化表面积: 34.4 Å^2
• 可自由旋转的化学键: 9
• 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