2-{2-[(4-butyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase编号: 210084
• 分子式: C27H28N2O7
• 平均质量: 492.52042
• 单一同位素质量: 492.18965125
• SMILES: c1(c2c([nH]c1)ccc(c2)O)CC(NC(=O)C(Oc1cc2oc(=O)cc(c2cc1)CCCC)C)C(=O)O
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OC(C(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)C
• InChI: InChI=1S/C27H28N2O7/c1-3-4-5-16-11-25(31)36-24-13-19(7-8-20(16)24)35-15(2)26(32)29-23(27(33)34)10-17-14-28-22-9-6-18(30)12-21(17)22/h6-9,11-15,23,28,30H,3-5,10H2,1-2H3,(H,29,32)(H,33,34)
• InChIKey: QKQANAPOAKDCJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4-butyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC传统名: 2-{2-[(4-butyl-2-oxochromen-7-yl)oxy]propanamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164265994
• PubChem CID: 4836232

理论计算性质

• Acid pKa: 3.4166815
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 2.1488893
• LogD (pH = 7.4): 0.81890124
• Log P: 4.2205405
• 摩尔折射率: 131.6591 cm^3
• 极化性: 51.918156 Å^3
• 极化表面积: 137.95 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