methyl (3S)-2-{2-[(7-methyl-2-oxo-4-phenyl-2H-chromen-5-yl)oxy]acetyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase编号: 195714
• 分子式: C31H26N2O6
• 平均质量: 522.54794
• 单一同位素质量: 522.17908656
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)COc1c2c(cc(=O)oc2cc(c1)C)c1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(CN1C(=O)COc1cc(C)cc3c1c(cc(=O)o3)c1ccccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C31H26N2O6/c1-18-12-26(30-21(19-8-4-3-5-9-19)15-29(35)39-27(30)13-18)38-17-28(34)33-16-24-22(14-25(33)31(36)37-2)20-10-6-7-11-23(20)32-24/h3-13,15,25,32H,14,16-17H2,1-2H3/t25-/m0/s1
• InChIKey: PHFUSZVUZJVKMO-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3S)-2-{2-[(7-methyl-2-oxo-4-phenyl-2H-chromen-5-yl)oxy]acetyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC传统名: methyl (3S)-2-{2-[(7-methyl-2-oxo-4-phenylchromen-5-yl)oxy]acetyl}-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

登记号

• PubChem SID: 164251624
• PubChem CID: 16398634

理论计算性质

• LogD (pH = 5.5): 4.3096595
• LogD (pH = 7.4): 4.3096595
• Log P: 4.3096595
• 摩尔折射率: 153.7911 cm^3
• 极化性: 56.649334 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
• Acid pKa: 15.320337
• 质子受体: 4
• 质子供体: 1

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds