(furan-2-ylmethyl)({2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl})amine

• ChemBase编号: 193851
• 分子式: C22H31NO2
• 平均质量: 341.48704
• 单一同位素质量: 341.23547924
• SMILES: C1(CC(OCC1)C(C)C)(c1ccc(cc1)C)CCNCc1occc1
• Canonical SMILES: CC(C1OCCC(C1)(CCNCc1ccco1)c1ccc(cc1)C)C
• InChI: InChI=1S/C22H31NO2/c1-17(2)21-15-22(11-14-25-21,19-8-6-18(3)7-9-19)10-12-23-16-20-5-4-13-24-20/h4-9,13,17,21,23H,10-12,14-16H2,1-3H3
• InChIKey: LWJUFUPLTBOXHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)({2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl})amine
• IUPAC传统名: (furan-2-ylmethyl)({2-[2-isopropyl-4-(4-methylphenyl)oxan-4-yl]ethyl})amine

登记号

• PubChem SID: 164249761
• PubChem CID: 2965332

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6759403
• LogD (pH = 7.4): 3.2479498
• Log P: 4.6315856
• 摩尔折射率: 102.6941 cm^3
• 极化性: 40.235405 Å^3
• 极化表面积: 34.4 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