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

• ChemBase编号: 195597
• 分子式: C30H24N2O6
• 平均质量: 508.52136
• 单一同位素质量: 508.1634365
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)COc1cc2c(c(cc(=O)o2)c2ccccc2)cc1
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(CN1C(=O)COc1ccc3c(c1)oc(=O)cc3c1ccccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C30H24N2O6/c1-36-30(35)26-14-23-20-9-5-6-10-24(20)31-25(23)16-32(26)28(33)17-37-19-11-12-21-22(18-7-3-2-4-8-18)15-29(34)38-27(21)13-19/h2-13,15,26,31H,14,16-17H2,1H3/t26-/m0/s1
• InChIKey: ZGIRNRPUFHXTHX-SANMLTNESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251507
• PubChem CID: 16398611

理论计算性质

• Acid pKa: 15.320421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7962382
• LogD (pH = 7.4): 3.7962382
• Log P: 3.7962382
• 摩尔折射率: 148.7499 cm^3
• 极化性: 54.883 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds