3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate

• ChemBase编号: 198049
• 分子式: C25H27NO6
• 平均质量: 437.48498
• 单一同位素质量: 437.18383759
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(=O)C(NC(=O)OCc1ccccc1)CCC)C)C
• Canonical SMILES: CCCC(C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C25H27NO6/c1-5-9-19(26-25(29)30-14-18-10-7-6-8-11-18)24(28)32-21-13-15(2)12-20-22(21)16(3)17(4)23(27)31-20/h6-8,10-13,19H,5,9,14H2,1-4H3,(H,26,29)
• InChIKey: BSNCZPVZRHAGLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate
• IUPAC传统名: 3,4,7-trimethyl-2-oxochromen-5-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate

登记号

• PubChem SID: 164253959
• PubChem CID: 5152487

理论计算性质

• Acid pKa: 13.102922
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.3733234
• LogD (pH = 7.4): 5.3733225
• Log P: 5.3733234
• 摩尔折射率: 119.0199 cm^3
• 极化性: 46.28494 Å^3
• 极化表面积: 90.93 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