{2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}(1-phenylethyl)amine

• ChemBase编号: 203625
• 分子式: C22H37NO
• 平均质量: 331.53528
• 单一同位素质量: 331.28751481
• SMILES: C1(OCCC(C1)(CCC(C)C)CCNC(c1ccccc1)C)(C)C
• Canonical SMILES: CC(CCC1(CCNC(c2ccccc2)C)CCOC(C1)(C)C)C
• InChI: InChI=1S/C22H37NO/c1-18(2)11-12-22(14-16-24-21(4,5)17-22)13-15-23-19(3)20-9-7-6-8-10-20/h6-10,18-19,23H,11-17H2,1-5H3
• InChIKey: ZJDLVBRPNKOGFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}(1-phenylethyl)amine
• IUPAC传统名: {2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}(1-phenylethyl)amine

登记号

• PubChem SID: 164259535
• PubChem CID: 5111206

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1328652
• LogD (pH = 7.4): 2.7946448
• Log P: 5.3544955
• 摩尔折射率: 103.58 cm^3
• 极化性: 41.34809 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

• 分类: Derivatives & analogs of Natural Compounds