[2-(2-ethyl-2-methyl-4-phenyloxan-4-yl)ethyl](furan-2-ylmethyl)amine

• ChemBase编号: 190842
• 分子式: C21H29NO2
• 平均质量: 327.46046
• 单一同位素质量: 327.21982917
• SMILES: C1(CC(OCC1)(CC)C)(c1ccccc1)CCNCc1occc1
• Canonical SMILES: CCC1(C)OCCC(C1)(CCNCc1ccco1)c1ccccc1
• InChI: InChI=1S/C21H29NO2/c1-3-20(2)17-21(12-15-24-20,18-8-5-4-6-9-18)11-13-22-16-19-10-7-14-23-19/h4-10,14,22H,3,11-13,15-17H2,1-2H3
• InChIKey: APRDXPRFHJTFDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2-ethyl-2-methyl-4-phenyloxan-4-yl)ethyl](furan-2-ylmethyl)amine
• IUPAC传统名: [2-(2-ethyl-2-methyl-4-phenyloxan-4-yl)ethyl](furan-2-ylmethyl)amine

登记号

• PubChem SID: 164246752
• PubChem CID: 3796313

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0829916
• LogD (pH = 7.4): 2.6596162
• Log P: 4.033768
• 摩尔折射率: 97.8195 cm^3
• 极化性: 38.469753 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

• 简要说明: 2 Diastereomers
• 分类: Derivatives & analogs of Natural Compounds