3-(5-hydroxy-1H-indol-3-yl)-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]propanoic acid

• ChemBase编号: 208566
• 分子式: C27H26N2O7
• 平均质量: 490.50454
• 单一同位素质量: 490.17400118
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)NC(C(=O)O)Cc1c4c([nH]c1)ccc(c4)O)C)cc3)CCCC2
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)c1c2CCCC1)C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C27H26N2O7/c1-14(35-17-7-8-19-18-4-2-3-5-20(18)27(34)36-24(19)12-17)25(31)29-23(26(32)33)10-15-13-28-22-9-6-16(30)11-21(15)22/h6-9,11-14,23,28,30H,2-5,10H2,1H3,(H,29,31)(H,32,33)
• InChIKey: KNPWQDOOEQHNJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-hydroxy-1H-indol-3-yl)-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]propanoic acid
• IUPAC传统名: 3-(5-hydroxy-1H-indol-3-yl)-2-[2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]propanoic acid

登记号

• PubChem SID: 164264476
• PubChem CID: 4834511

理论计算性质

• Acid pKa: 3.414669
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.6342188
• LogD (pH = 7.4): 0.30563438
• Log P: 3.7077966
• 摩尔折射率: 129.613 cm^3
• 极化性: 51.19521 Å^3
• 极化表面积: 137.95 Å^2
• 可自由旋转的化学键: 7
• 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