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

• ChemBase编号: 196462
• 分子式: C25H22N2O6
• 平均质量: 446.45198
• 单一同位素质量: 446.14778643
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)COc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(CN1C(=O)COc1ccc3c(c1)oc(=O)cc3C)[nH]c1c2cccc1
• InChI: InChI=1S/C25H22N2O6/c1-14-9-24(29)33-22-10-15(7-8-16(14)22)32-13-23(28)27-12-20-18(11-21(27)25(30)31-2)17-5-3-4-6-19(17)26-20/h3-10,21,26H,11-13H2,1-2H3/t21-/m0/s1
• InChIKey: WNAYNBDAJBVOPW-NRFANRHFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252372
• PubChem CID: 16398785

理论计算性质

• Acid pKa: 15.320421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.662434
• LogD (pH = 7.4): 2.662434
• Log P: 2.662434
• 摩尔折射率: 119.4792 cm^3
• 极化性: 47.14654 Å^3
• 极化表面积: 97.93 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