8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

• ChemBase编号: 196483
• 分子式: C31H30N2O7
• 平均质量: 542.5791
• 单一同位素质量: 542.20530131
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H30N2O7/c1-17-26(13-12-22-21-11-10-19(37-5)15-23(21)28(34)39-27(17)22)38-29(35)25(33-30(36)40-31(2,3)4)14-18-16-32-24-9-7-6-8-20(18)24/h6-13,15-16,25,32H,14H2,1-5H3,(H,33,36)/t25-/m0/s1
• InChIKey: WONYHOZVPOTYFV-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC传统名: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoate

登记号

• PubChem SID: 164252393
• PubChem CID: 1800999

理论计算性质

• Acid pKa: 13.050472
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.7801585
• LogD (pH = 7.4): 5.780158
• Log P: 5.7801585
• 摩尔折射率: 148.008 cm^3
• 极化性: 59.557697 Å^3
• 极化表面积: 115.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds