3-(4-methylphenyl)-3-[4-(propan-2-yloxy)phenyl]propanoic acid

• ChemBase编号: 192891
• 分子式: C19H22O3
• 平均质量: 298.37618
• 单一同位素质量: 298.15689456
• SMILES: C(CC(=O)O)(c1ccc(cc1)C)c1ccc(OC(C)C)cc1
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)C)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C19H22O3/c1-13(2)22-17-10-8-16(9-11-17)18(12-19(20)21)15-6-4-14(3)5-7-15/h4-11,13,18H,12H2,1-3H3,(H,20,21)
• InChIKey: UWLOAKRETNYLIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenyl)-3-[4-(propan-2-yloxy)phenyl]propanoic acid
• IUPAC传统名: 3-(4-isopropoxyphenyl)-3-(4-methylphenyl)propanoic acid

登记号

• PubChem SID: 164248801
• PubChem CID: 2957041

理论计算性质

• Acid pKa: 4.2716846
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3544266
• LogD (pH = 7.4): 1.6220932
• Log P: 4.605519
• 摩尔折射率: 87.282 cm^3
• 极化性: 33.92137 Å^3
• 极化表面积: 46.53 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