3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase编号: 195735
• 分子式: C35H31NO6
• 平均质量: 561.62374
• 单一同位素质量: 561.21513772
• SMILES: c1(c(c(=O)oc2c1c(OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1ccccc1)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)Cc1ccccc1)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C35H31NO6/c1-23-18-30-32(24(2)28(33(37)41-30)20-25-12-6-3-7-13-25)31(19-23)42-34(38)29(21-26-14-8-4-9-15-26)36-35(39)40-22-27-16-10-5-11-17-27/h3-19,29H,20-22H2,1-2H3,(H,36,39)/t29-/m0/s1
• InChIKey: ROZGGPBLDIFTLI-LJAQVGFWSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC传统名: 3-benzyl-4,7-dimethyl-2-oxochromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

登记号

• PubChem SID: 164251645
• PubChem CID: 1799253

理论计算性质

• Acid pKa: 13.044826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 7.640931
• LogD (pH = 7.4): 7.6409307
• Log P: 7.640931
• 摩尔折射率: 159.2099 cm^3
• 极化性: 61.776894 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 11
• 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