4-(3-{[4-(3-methylbutoxy)phenyl]formamido}propanamido)butanoic acid

• ChemBase编号: 200925
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: C(=O)(c1ccc(cc1)OCCC(C)C)NCCC(=O)NCCCC(=O)O
• Canonical SMILES: CC(CCOc1ccc(cc1)C(=O)NCCC(=O)NCCCC(=O)O)C
• InChI: InChI=1S/C19H28N2O5/c1-14(2)10-13-26-16-7-5-15(6-8-16)19(25)21-12-9-17(22)20-11-3-4-18(23)24/h5-8,14H,3-4,9-13H2,1-2H3,(H,20,22)(H,21,25)(H,23,24)
• InChIKey: WFAGFBBQVNKOBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[4-(3-methylbutoxy)phenyl]formamido}propanamido)butanoic acid
• IUPAC传统名: 4-(3-{[4-(3-methylbutoxy)phenyl]formamido}propanamido)butanoic acid

登记号

• PubChem SID: 164256835
• PubChem CID: 2842467

理论计算性质

• Acid pKa: 4.453604
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.55384785
• LogD (pH = 7.4): -1.2099196
• Log P: 1.6361958
• 摩尔折射率: 97.9604 cm^3
• 极化性: 37.701668 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 12
• 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