4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase编号: 197475
• 分子式: C26H29NO6
• 平均质量: 451.51156
• 单一同位素质量: 451.19948765
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(=O)C(NC(=O)OCc1ccccc1)CCCC
• Canonical SMILES: CCCCC(C(=O)Oc1ccc2c(c1C)oc(=O)cc2CC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C26H29NO6/c1-4-6-12-21(27-26(30)31-16-18-10-8-7-9-11-18)25(29)32-22-14-13-20-19(5-2)15-23(28)33-24(20)17(22)3/h7-11,13-15,21H,4-6,12,16H2,1-3H3,(H,27,30)
• InChIKey: HLJJHURPLHCHKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC传统名: 4-ethyl-8-methyl-2-oxochromen-7-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate

登记号

• PubChem SID: 164253385
• PubChem CID: 4255753

理论计算性质

• Acid pKa: 13.044931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.86691
• LogD (pH = 7.4): 5.8669095
• Log P: 5.8669105
• 摩尔折射率: 123.8648 cm^3
• 极化性: 48.12318 Å^3
• 极化表面积: 90.93 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