4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetate

• ChemBase编号: 195754
• 分子式: C30H29NO7
• 平均质量: 515.55376
• 单一同位素质量: 515.19440227
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC(=O)C(c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H29NO7/c1-18-24(36-28(33)26(20-9-7-6-8-10-20)31-29(34)38-30(2,3)4)16-15-22-23(17-25(32)37-27(18)22)19-11-13-21(35-5)14-12-19/h6-17,26H,1-5H3,(H,31,34)
• InChIKey: ZANSZTUAMKZXEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetate
• IUPAC传统名: 4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]-2-phenylacetate

登记号

• PubChem SID: 164251664
• PubChem CID: 4293209

理论计算性质

• Acid pKa: 12.74262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.683966
• LogD (pH = 7.4): 5.6839647
• Log P: 5.683966
• 摩尔折射率: 150.3287 cm^3
• 极化性: 54.69992 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds