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

• ChemBase编号: 210861
• 分子式: C29H24N2O6
• 平均质量: 496.51066
• 单一同位素质量: 496.1634365
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)N[C@@H](C(=O)O)Cc1c[nH]c3c1cccc3)C)cc2)c1ccccc1
• Canonical SMILES: O=c1oc2cc(ccc2c(c1)c1ccccc1)OC(C(=O)N[C@@H](C(=O)O)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C29H24N2O6/c1-17(28(33)31-25(29(34)35)13-19-16-30-24-10-6-5-9-21(19)24)36-20-11-12-22-23(18-7-3-2-4-8-18)15-27(32)37-26(22)14-20/h2-12,14-17,25,30H,13H2,1H3,(H,31,33)(H,34,35)/t17?,25-/m1/s1
• InChIKey: BAUJIQPZQUOMNX-DNIBEGIYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266771
• PubChem CID: 16403527

理论计算性质

• Acid pKa: 3.5826488
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.412112
• LogD (pH = 7.4): 0.9751865
• Log P: 4.324204
• 摩尔折射率: 145.1459 cm^3
• 极化性: 53.518684 Å^3
• 极化表面积: 117.72 Å^2
• 可自由旋转的化学键: 8
• 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