[(3,4-dimethoxyphenyl)methyl][3-(furan-2-yl)-6-methylheptyl]amine

• ChemBase编号: 211183
• 分子式: C21H31NO3
• 平均质量: 345.47574
• 单一同位素质量: 345.23039386
• SMILES: c1(occc1)C(CCC(C)C)CCNCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNCCC(c2ccco2)CCC(C)C)ccc1OC
• InChI: InChI=1S/C21H31NO3/c1-16(2)7-9-18(19-6-5-13-25-19)11-12-22-15-17-8-10-20(23-3)21(14-17)24-4/h5-6,8,10,13-14,16,18,22H,7,9,11-12,15H2,1-4H3
• InChIKey: NBBCJJMEMKWYAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,4-dimethoxyphenyl)methyl][3-(furan-2-yl)-6-methylheptyl]amine
• IUPAC传统名: [(3,4-dimethoxyphenyl)methyl][3-(furan-2-yl)-6-methylheptyl]amine

登记号

• PubChem SID: 164267093
• PubChem CID: 4837755

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3770182
• LogD (pH = 7.4): 2.3890173
• Log P: 4.563992
• 摩尔折射率: 101.5691 cm^3
• 极化性: 39.848114 Å^3
• 极化表面积: 43.63 Å^2
• 可自由旋转的化学键: 11
• 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