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

• ChemBase编号: 197239
• 分子式: C29H29NO7
• 平均质量: 503.54306
• 单一同位素质量: 503.19440227
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H29NO7/c1-17-24(14-13-21-20-12-11-19(34-5)16-22(20)26(31)36-25(17)21)35-27(32)23(15-18-9-7-6-8-10-18)30-28(33)37-29(2,3)4/h6-14,16,23H,15H2,1-5H3,(H,30,33)/t23-/m0/s1
• InChIKey: DSZKYENRUIUNGK-QHCPKHFHSA-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-phenylpropanoate
• IUPAC传统名: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate

登记号

• PubChem SID: 164253149
• PubChem CID: 1750694

理论计算性质

• Log P: 5.6813965
• 摩尔折射率: 136.9215 cm^3
• 极化性: 54.35914 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• Acid pKa: 12.96841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.6813965
• LogD (pH = 7.4): 5.6813955

分子性质

产品相关信息

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