{2-[2-ethyl-2-methyl-4-(propan-2-yl)oxan-4-yl]ethyl}(1-phenylethyl)amine

• ChemBase编号: 203032
• 分子式: C21H35NO
• 平均质量: 317.5087
• 单一同位素质量: 317.27186475
• SMILES: C1(CC(OCC1)(CC)C)(C(C)C)CCNC(c1ccccc1)C
• Canonical SMILES: CCC1(C)OCCC(C1)(CCNC(c1ccccc1)C)C(C)C
• InChI: InChI=1S/C21H35NO/c1-6-20(5)16-21(17(2)3,13-15-23-20)12-14-22-18(4)19-10-8-7-9-11-19/h7-11,17-18,22H,6,12-16H2,1-5H3
• InChIKey: TWAQDSARJYWGDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-ethyl-2-methyl-4-(propan-2-yl)oxan-4-yl]ethyl}(1-phenylethyl)amine
• IUPAC传统名: [2-(2-ethyl-4-isopropyl-2-methyloxan-4-yl)ethyl](1-phenylethyl)amine

登记号

• PubChem SID: 164258942
• PubChem CID: 3705506

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7662688
• LogD (pH = 7.4): 2.4283526
• Log P: 4.98788
• 摩尔折射率: 98.902 cm^3
• 极化性: 39.501396 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