benzyl({2-[2-ethyl-2-methyl-4-(propan-2-yl)oxan-4-yl]ethyl})amine

• ChemBase编号: 203418
• 分子式: C20H33NO
• 平均质量: 303.48212
• 单一同位素质量: 303.25621468
• SMILES: C1(CC(OCC1)(CC)C)(C(C)C)CCNCc1ccccc1
• Canonical SMILES: CCC1(C)OCCC(C1)(CCNCc1ccccc1)C(C)C
• InChI: InChI=1S/C20H33NO/c1-5-19(4)16-20(17(2)3,12-14-22-19)11-13-21-15-18-9-7-6-8-10-18/h6-10,17,21H,5,11-16H2,1-4H3
• InChIKey: WQVPNGWXOMBDFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({2-[2-ethyl-2-methyl-4-(propan-2-yl)oxan-4-yl]ethyl})amine
• IUPAC传统名: benzyl[2-(2-ethyl-4-isopropyl-2-methyloxan-4-yl)ethyl]amine

登记号

• PubChem SID: 164259328
• PubChem CID: 3399642

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3538177
• LogD (pH = 7.4): 2.077812
• Log P: 4.5713053
• 摩尔折射率: 94.4832 cm^3
• 极化性: 37.655197 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 7
• 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