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

• ChemBase编号: 194172
• 分子式: C25H35NO
• 平均质量: 365.5515
• 单一同位素质量: 365.27186475
• SMILES: C1(CC(OCC1)C(C)C)(c1ccc(cc1)C)CCNC(c1ccccc1)C
• Canonical SMILES: CC(C1OCCC(C1)(CCNC(c1ccccc1)C)c1ccc(cc1)C)C
• InChI: InChI=1S/C25H35NO/c1-19(2)24-18-25(15-17-27-24,23-12-10-20(3)11-13-23)14-16-26-21(4)22-8-6-5-7-9-22/h5-13,19,21,24,26H,14-18H2,1-4H3
• InChIKey: NKGXTFCIHUTLTA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250082
• PubChem CID: 3795921

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7650006
• LogD (pH = 7.4): 3.4053988
• Log P: 5.987914
• 摩尔折射率: 114.722 cm^3
• 极化性: 45.282608 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds