2-(3-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase编号: 210601
• 分子式: C30H30N2O7
• 平均质量: 530.5684
• 单一同位素质量: 530.20530131
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CCC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C30H30N2O7/c1-15-18(29(37)39-26-12-25-21(11-19(15)26)22(14-38-25)30(2,3)4)6-8-27(34)32-24(28(35)36)9-16-13-31-23-7-5-17(33)10-20(16)23/h5,7,10-14,24,31,33H,6,8-9H2,1-4H3,(H,32,34)(H,35,36)
• InChIKey: FAGABSHIPFPMNM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266511
• PubChem CID: 4836835

理论计算性质

• Acid pKa: 3.4883213
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.663427
• LogD (pH = 7.4): 1.2845387
• Log P: 4.666384
• 摩尔折射率: 143.5459 cm^3
• 极化性: 57.365902 Å^3
• 极化表面积: 141.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds