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

• ChemBase编号: 182652
• 分子式: C28H31NO9
• 平均质量: 525.54704
• 单一同位素质量: 525.19988158
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C(NC(=O)OC(C)(C)C)CC(C)C)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OC(=O)C(NC(=O)OC(C)(C)C)CC(C)C
• InChI: InChI=1S/C28H31NO9/c1-16(2)13-21(29-27(33)38-28(3,4)5)26(32)37-19-11-12-20-22(14-19)35-15-23(24(20)30)36-18-9-7-17(8-10-18)25(31)34-6/h7-12,14-16,21H,13H2,1-6H3,(H,29,33)
• InChIKey: UCQOTTPSSYEAMI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238562
• PubChem CID: 3833407

理论计算性质

• Acid pKa: 12.8167515
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.2280884
• LogD (pH = 7.4): 5.228087
• Log P: 5.2280884
• 摩尔折射率: 137.0733 cm^3
• 极化性: 53.271378 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

• 分类: Derivatives & analogs of Natural Compounds