4-({[3-(furan-2-yl)-4-methylpentyl]amino}methyl)-N,N-dimethylaniline

• ChemBase编号: 195703
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: c1(occc1)C(C(C)C)CCNCc1ccc(N(C)C)cc1
• Canonical SMILES: CC(C(c1ccco1)CCNCc1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C19H28N2O/c1-15(2)18(19-6-5-13-22-19)11-12-20-14-16-7-9-17(10-8-16)21(3)4/h5-10,13,15,18,20H,11-12,14H2,1-4H3
• InChIKey: LLDNFWLKZOUQPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[3-(furan-2-yl)-4-methylpentyl]amino}methyl)-N,N-dimethylaniline
• IUPAC传统名: 4-({[3-(furan-2-yl)-4-methylpentyl]amino}methyl)-N,N-dimethylaniline

登记号

• PubChem SID: 164251613
• PubChem CID: 3820519

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.84188473
• LogD (pH = 7.4): 1.6317018
• Log P: 4.0982413
• 摩尔折射率: 93.8693 cm^3
• 极化性: 35.975685 Å^3
• 极化表面积: 28.41 Å^2
• 可自由旋转的化学键: 8
• 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