methyl 4-({7-[(2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoyl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate

• ChemBase编号: 182036
• 分子式: C27H29NO9
• 平均质量: 511.52046
• 单一同位素质量: 511.18423151
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OC(=O)C(C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H29NO9/c1-15(2)22(28-26(32)37-27(3,4)5)25(31)36-18-11-12-19-20(13-18)34-14-21(23(19)29)35-17-9-7-16(8-10-17)24(30)33-6/h7-15,22H,1-6H3,(H,28,32)
• InChIKey: KJKFXXMBGHAPJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({7-[(2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoyl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate
• IUPAC传统名: methyl 4-{[7-({2-[(tert-butoxycarbonyl)amino]-3-methylbutanoyl}oxy)-4-oxochromen-3-yl]oxy}benzoate

登记号

• PubChem SID: 164237946
• PubChem CID: 4518320

理论计算性质

• Acid pKa: 12.738414
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.8614736
• LogD (pH = 7.4): 4.861472
• Log P: 4.8614736
• 摩尔折射率: 132.3953 cm^3
• 极化性: 51.43939 Å^3
• 极化表面积: 126.46 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

• 分类: Derivatives & analogs of Natural Compounds