2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]-N-(2-methylpropyl)acetamide

• ChemBase编号: 213398
• 分子式: C21H33NO2
• 平均质量: 331.49222
• 单一同位素质量: 331.2511293
• SMILES: C1(CC(OCC1)C(C)C)(CC(=O)NCC(C)C)c1ccc(cc1)C
• Canonical SMILES: CC(CNC(=O)CC1(CCOC(C1)C(C)C)c1ccc(cc1)C)C
• InChI: InChI=1S/C21H33NO2/c1-15(2)14-22-20(23)13-21(18-8-6-17(5)7-9-18)10-11-24-19(12-21)16(3)4/h6-9,15-16,19H,10-14H2,1-5H3,(H,22,23)
• InChIKey: QIAVYIRNOGKASV-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]-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-[2-isopropyl-4-(4-methylphenyl)oxan-4-yl]-N-(2-methylpropyl)acetamide

登记号

• PubChem SID: 164269308
• PubChem CID: 4967207

理论计算性质

• Acid pKa: 16.242746
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.298634
• LogD (pH = 7.4): 4.2986407
• Log P: 4.2986407
• 摩尔折射率: 99.4583 cm^3
• 极化性: 39.05652 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6
• 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