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

• ChemBase编号: 197624
• 分子式: C26H29NO6
• 平均质量: 451.51156
• 单一同位素质量: 451.19948765
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(=O)C(NC(=O)OCc1ccccc1)CCCC)C)C
• Canonical SMILES: CCCCC(C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C26H29NO6/c1-5-6-12-20(27-26(30)31-15-19-10-8-7-9-11-19)25(29)33-22-14-16(2)13-21-23(22)17(3)18(4)24(28)32-21/h7-11,13-14,20H,5-6,12,15H2,1-4H3,(H,27,30)
• InChIKey: OHKCVKFUMMOAMO-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}hexanoate
• IUPAC传统名: 3,4,7-trimethyl-2-oxochromen-5-yl 2-{[(benzyloxy)carbonyl]amino}hexanoate

登记号

• PubChem SID: 164253534
• PubChem CID: 3494488

理论计算性质

• Acid pKa: 13.1470375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.817892
• LogD (pH = 7.4): 5.8178916
• Log P: 5.817892
• 摩尔折射率: 123.6209 cm^3
• 极化性: 48.123127 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 10
• 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