3-(5-hydroxy-1H-indol-3-yl)-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid

• ChemBase编号: 208163
• 分子式: C27H24N2O7
• 平均质量: 488.48866
• 单一同位素质量: 488.15835112
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)Cc1c3c([nH]c1)ccc(c3)O)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C27H24N2O7/c1-12-11-35-24-14(3)25-18(8-17(12)24)13(2)19(27(34)36-25)9-23(31)29-22(26(32)33)6-15-10-28-21-5-4-16(30)7-20(15)21/h4-5,7-8,10-11,22,28,30H,6,9H2,1-3H3,(H,29,31)(H,32,33)
• InChIKey: YJYJMALJPTYJOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-hydroxy-1H-indol-3-yl)-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid
• IUPAC传统名: 3-(5-hydroxy-1H-indol-3-yl)-2-(2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)propanoic acid

登记号

• PubChem SID: 164264073
• PubChem CID: 4834056

理论计算性质

• Acid pKa: 3.4749458
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.6878147
• LogD (pH = 7.4): 0.31788486
• Log P: 3.7036018
• 摩尔折射率: 130.3614 cm^3
• 极化性: 51.771595 Å^3
• 极化表面积: 141.86 Å^2
• 可自由旋转的化学键: 6
• 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