[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl](1-phenylethyl)amine

• ChemBase编号: 188901
• 分子式: C25H35NO
• 平均质量: 365.5515
• 单一同位素质量: 365.27186475
• SMILES: C1(OCCC(C1)C(Cc1ccccc1)CCNC(c1ccccc1)C)(C)C
• Canonical SMILES: CC(c1ccccc1)NCCC(C1CCOC(C1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C25H35NO/c1-20(22-12-8-5-9-13-22)26-16-14-23(18-21-10-6-4-7-11-21)24-15-17-27-25(2,3)19-24/h4-13,20,23-24,26H,14-19H2,1-3H3
• InChIKey: RWXOIELWFZDPDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl](1-phenylethyl)amine
• IUPAC传统名: [3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl](1-phenylethyl)amine

登记号

• PubChem SID: 164244811
• PubChem CID: 3436870

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5232651
• LogD (pH = 7.4): 3.2042546
• Log P: 5.7436833
• 摩尔折射率: 114.5989 cm^3
• 极化性: 45.36626 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

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