(furan-2-ylmethyl)({2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl})amine

• ChemBase编号: 222489
• 分子式: C21H29NO3
• 平均质量: 343.45986
• 单一同位素质量: 343.21474379
• SMILES: C1(c2ccc(cc2)OC)(CC(OCC1)(C)C)CCNCc1occc1
• Canonical SMILES: COc1ccc(cc1)C1(CCNCc2ccco2)CCOC(C1)(C)C
• InChI: InChI=1S/C21H29NO3/c1-20(2)16-21(11-14-25-20,17-6-8-18(23-3)9-7-17)10-12-22-15-19-5-4-13-24-19/h4-9,13,22H,10-12,14-16H2,1-3H3
• InChIKey: BHHCRSWSEUUBQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)({2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl})amine
• IUPAC传统名: (furan-2-ylmethyl)({2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl})amine

登记号

• PubChem SID: 164278399
• PubChem CID: 42649020

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39657375
• LogD (pH = 7.4): 1.9672775
• Log P: 3.3535745
• 摩尔折射率: 99.7587 cm^3
• 极化性: 39.129017 Å^3
• 极化表面积: 43.63 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