2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase编号: 184256
• 分子式: C33H27NO7
• 平均质量: 549.56998
• 单一同位素质量: 549.17875221
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)[C@H](NC(=O)OCc1ccccc1)Cc1ccccc1)cc2)Oc1ccccc1
• Canonical SMILES: O=C(N[C@@H](C(=O)Oc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C33H27NO7/c1-22-31(40-25-15-9-4-10-16-25)30(35)27-18-17-26(20-29(27)39-22)41-32(36)28(19-23-11-5-2-6-12-23)34-33(37)38-21-24-13-7-3-8-14-24/h2-18,20,28H,19,21H2,1H3,(H,34,37)/t28-/m1/s1
• InChIKey: MFSAWJKFVBNOEO-MUUNZHRXSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC传统名: 2-methyl-4-oxo-3-phenoxychromen-7-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

登记号

• PubChem SID: 164240166
• PubChem CID: 1779057

理论计算性质

• Acid pKa: 12.820847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 6.499414
• LogD (pH = 7.4): 6.4994125
• Log P: 6.499414
• 摩尔折射率: 152.6195 cm^3
• 极化性: 58.753323 Å^3
• 极化表面积: 100.16 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: Isomers
• 分类: Derivatives & analogs of Natural Compounds