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

• ChemBase编号: 203167
• 分子式: C21H35NO
• 平均质量: 317.5087
• 单一同位素质量: 317.27186475
• SMILES: C1(OCCC(C1)(CCC(C)C)CCNCc1ccccc1)(C)C
• Canonical SMILES: CC(CCC1(CCNCc2ccccc2)CCOC(C1)(C)C)C
• InChI: InChI=1S/C21H35NO/c1-18(2)10-11-21(13-15-23-20(3,4)17-21)12-14-22-16-19-8-6-5-7-9-19/h5-9,18,22H,10-17H2,1-4H3
• InChIKey: UAIVMRDNRRREDM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259077
• PubChem CID: 3721428

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7204102
• LogD (pH = 7.4): 2.4440923
• Log P: 4.93792
• 摩尔折射率: 99.1612 cm^3
• 极化性: 39.501858 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds