methyl (3S)-2-{2-[(3-hexyl-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: 196584
• 分子式: C31H34N2O6
• 平均质量: 530.61146
• 单一同位素质量: 530.24168682
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)COc1cc2oc(=O)c(c(c2cc1)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)N1Cc2[nH]c3c(c2C[C@H]1C(=O)OC)cccc3
• InChI: InChI=1S/C31H34N2O6/c1-4-5-6-7-10-22-19(2)21-14-13-20(15-28(21)39-30(22)35)38-18-29(34)33-17-26-24(16-27(33)31(36)37-3)23-11-8-9-12-25(23)32-26/h8-9,11-15,27,32H,4-7,10,16-18H2,1-3H3/t27-/m0/s1
• InChIKey: IAINGPUYDHOBFQ-MHZLTWQESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252494
• PubChem CID: 16398813

理论计算性质

• Acid pKa: 15.320421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.280828
• LogD (pH = 7.4): 5.280828
• Log P: 5.280828
• 摩尔折射率: 146.8413 cm^3
• 极化性: 58.18862 Å^3
• 极化表面积: 97.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

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