benzyl[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]amine

• ChemBase编号: 185372
• 分子式: C22H29NO
• 平均质量: 323.47176
• 单一同位素质量: 323.22491455
• SMILES: C1(CC(OCC1)(C)C)(c1ccccc1)CCNCc1ccccc1
• Canonical SMILES: CC1(C)OCCC(C1)(CCNCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H29NO/c1-21(2)18-22(14-16-24-21,20-11-7-4-8-12-20)13-15-23-17-19-9-5-3-6-10-19/h3-12,23H,13-18H2,1-2H3
• InChIKey: ARZGTTMMEJDPHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]amine
• IUPAC传统名: benzyl[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]amine

登记号

• PubChem SID: 164241282
• PubChem CID: 2877793

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2325535
• LogD (pH = 7.4): 1.9429873
• Log P: 4.4509993
• 摩尔折射率: 100.9046 cm^3
• 极化性: 39.82379 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 6
• 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