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

• ChemBase编号: 199665
• 分子式: C22H27NO5
• 平均质量: 385.45348
• 单一同位素质量: 385.18892297
• SMILES: C(=O)(NC(C(=O)OC)Cc1ccc(cc1)O)c1ccc(cc1)OCCC(C)C
• Canonical SMILES: COC(=O)C(NC(=O)c1ccc(cc1)OCCC(C)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C22H27NO5/c1-15(2)12-13-28-19-10-6-17(7-11-19)21(25)23-20(22(26)27-3)14-16-4-8-18(24)9-5-16/h4-11,15,20,24H,12-14H2,1-3H3,(H,23,25)
• InChIKey: CHZMNFRYVUPGRW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255575
• PubChem CID: 3836738

理论计算性质

• Acid pKa: 9.503926
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.046169
• LogD (pH = 7.4): 4.042826
• Log P: 4.0462117
• 摩尔折射率: 106.866 cm^3
• 极化性: 41.378273 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 10
• 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