4-({[3-(furan-2-yl)-6-methylheptyl]amino}methyl)-N,N-dimethylaniline

• ChemBase编号: 212062
• 分子式: C21H32N2O
• 平均质量: 328.49158
• 单一同位素质量: 328.25146365
• SMILES: c1(occc1)C(CCC(C)C)CCNCc1ccc(N(C)C)cc1
• Canonical SMILES: CC(CCC(c1ccco1)CCNCc1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C21H32N2O/c1-17(2)7-10-19(21-6-5-15-24-21)13-14-22-16-18-8-11-20(12-9-18)23(3)4/h5-6,8-9,11-12,15,17,19,22H,7,10,13-14,16H2,1-4H3
• InChIKey: XKXQLXGLMXTLEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[3-(furan-2-yl)-6-methylheptyl]amino}methyl)-N,N-dimethylaniline
• IUPAC传统名: 4-({[3-(furan-2-yl)-6-methylheptyl]amino}methyl)-N,N-dimethylaniline

登记号

• PubChem SID: 164267972
• PubChem CID: 4839723

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7309834
• LogD (pH = 7.4): 2.5202804
• Log P: 4.9873786
• 摩尔折射率: 103.0713 cm^3
• 极化性: 39.66774 Å^3
• 极化表面积: 28.41 Å^2
• 可自由旋转的化学键: 10
• 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