N-(3,3-dimethyl-4-phenylbutyl)-2,2-dimethyloxan-4-amine

• ChemBase编号: 222276
• 分子式: C19H31NO
• 平均质量: 289.45554
• 单一同位素质量: 289.24056462
• SMILES: C1(OCCC(C1)NCCC(Cc1ccccc1)(C)C)(C)C
• Canonical SMILES: CC(Cc1ccccc1)(CCNC1CCOC(C1)(C)C)C
• InChI: InChI=1S/C19H31NO/c1-18(2,14-16-8-6-5-7-9-16)11-12-20-17-10-13-21-19(3,4)15-17/h5-9,17,20H,10-15H2,1-4H3
• InChIKey: CIGPKBJGMUCIPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,3-dimethyl-4-phenylbutyl)-2,2-dimethyloxan-4-amine
• IUPAC传统名: N-(3,3-dimethyl-4-phenylbutyl)-2,2-dimethyloxan-4-amine

登记号

• PubChem SID: 164278186
• PubChem CID: 42648987

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.71699035
• LogD (pH = 7.4): 0.96179754
• Log P: 3.9547973
• 摩尔折射率: 89.8192 cm^3
• 极化性: 35.731716 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