methyl 3-(4-hydroxyphenyl)-2-{[4-(2-methylpropoxy)phenyl]formamido}propanoate

• ChemBase编号: 198694
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: C(=O)(NC(C(=O)OC)Cc1ccc(cc1)O)c1ccc(OCC(C)C)cc1
• Canonical SMILES: COC(=O)C(NC(=O)c1ccc(cc1)OCC(C)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C21H25NO5/c1-14(2)13-27-18-10-6-16(7-11-18)20(24)22-19(21(25)26-3)12-15-4-8-17(23)9-5-15/h4-11,14,19,23H,12-13H2,1-3H3,(H,22,24)
• InChIKey: CTOYCVGQGVKRPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-hydroxyphenyl)-2-{[4-(2-methylpropoxy)phenyl]formamido}propanoate
• IUPAC传统名: methyl 3-(4-hydroxyphenyl)-2-{[4-(2-methylpropoxy)phenyl]formamido}propanoate

登记号

• PubChem SID: 164254604
• PubChem CID: 3814772

理论计算性质

• Acid pKa: 9.503926
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.679554
• LogD (pH = 7.4): 3.6762114
• Log P: 3.6795967
• 摩尔折射率: 102.188 cm^3
• 极化性: 39.539917 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 9
• 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