methyl (3S)-2-{2-[(6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase编号: 196120
• 分子式: C26H23ClN2O6
• 平均质量: 494.92362
• 单一同位素质量: 494.12446415
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)COc1cc2c(c(cc(=O)o2)CC)cc1Cl
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(CN1C(=O)COc1cc3oc(=O)cc(c3cc1Cl)CC)[nH]c1c2cccc1
• InChI: InChI=1S/C26H23ClN2O6/c1-3-14-8-25(31)35-22-11-23(18(27)9-16(14)22)34-13-24(30)29-12-20-17(10-21(29)26(32)33-2)15-6-4-5-7-19(15)28-20/h4-9,11,21,28H,3,10,12-13H2,1-2H3/t21-/m0/s1
• InChIKey: ZKGKPBNFYHFKRJ-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3S)-2-{2-[(6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC传统名: methyl (3S)-2-{2-[(6-chloro-4-ethyl-2-oxochromen-7-yl)oxy]acetyl}-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

登记号

• PubChem SID: 164252030
• PubChem CID: 16398722

理论计算性质

• Acid pKa: 15.32022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7110474
• LogD (pH = 7.4): 3.7110474
• Log P: 3.7110474
• 摩尔折射率: 128.885 cm^3
• 极化性: 50.889896 Å^3
• 极化表面积: 97.93 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

• 简要说明: Isomers (1:1)
• 分类: Derivatives & analogs of Natural Compounds