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

• ChemBase编号: 183115
• 分子式: C32H31NO9
• 平均质量: 573.58984
• 单一同位素质量: 573.19988158
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H31NO9/c1-19-28(40-22-13-11-21(12-14-22)29(35)38-5)27(34)24-16-15-23(18-26(24)39-19)41-30(36)25(17-20-9-7-6-8-10-20)33-31(37)42-32(2,3)4/h6-16,18,25H,17H2,1-5H3,(H,33,37)
• InChIKey: CGMPMPGEJIZOOM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239025
• PubChem CID: 4203595

理论计算性质

• Acid pKa: 12.8411255
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.8323774
• LogD (pH = 7.4): 5.832376
• Log P: 5.8323774
• 摩尔折射率: 153.8378 cm^3
• 极化性: 59.147133 Å^3
• 极化表面积: 126.46 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: *-L-isomers
• 分类: Derivatives & analogs of Natural Compounds