N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 218535
• 分子式: C22H19ClN2O5
• 平均质量: 426.84966
• 单一同位素质量: 426.0982494
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CC(=O)NCCc1c2c([nH]c1)ccc(c2)Cl
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2O)O)NCCc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C22H19ClN2O5/c1-11-14-3-5-18(26)20(28)21(14)30-22(29)15(11)9-19(27)24-7-6-12-10-25-17-4-2-13(23)8-16(12)17/h2-5,8,10,25-26,28H,6-7,9H2,1H3,(H,24,27)
• InChIKey: WQRCTLNBZVILLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide

登记号

• PubChem SID: 164274445
• PubChem CID: 16408495

理论计算性质

• Acid pKa: 7.976767
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 3.7767391
• LogD (pH = 7.4): 3.676887
• Log P: 3.7781754
• 摩尔折射率: 112.3937 cm^3
• 极化性: 44.000195 Å^3
• 极化表面积: 111.65 Å^2
• 可自由旋转的化学键: 5
• 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