8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase编号: 196940
• 分子式: C30H29NO6
• 平均质量: 499.55436
• 单一同位素质量: 499.19948765
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=c1cc(c2ccccc2)c2c(o1)c(C)c(cc2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C30H29NO6/c1-19-25(16-15-22-23(18-26(32)36-27(19)22)21-13-9-6-10-14-21)35-28(33)24(17-20-11-7-5-8-12-20)31-29(34)37-30(2,3)4/h5-16,18,24H,17H2,1-4H3,(H,31,34)/t24-/m0/s1
• InChIKey: FVRZWXFXWKWJIQ-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC传统名: 8-methyl-2-oxo-4-phenylchromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate

登记号

• PubChem SID: 164252850
• PubChem CID: 1749961

理论计算性质

• Acid pKa: 12.960389
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.1302986
• LogD (pH = 7.4): 6.1302977
• Log P: 6.1302986
• 摩尔折射率: 148.6205 cm^3
• 极化性: 54.019733 Å^3
• 极化表面积: 90.93 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