4,8-dimethyl-2-oxo-2H-chromen-7-yl 6-{[(tert-butoxy)carbonyl]amino}hexanoate

• ChemBase编号: 195346
• 分子式: C22H29NO6
• 平均质量: 403.46876
• 单一同位素质量: 403.19948765
• SMILES: c12c(c(cc(=O)o2)C)ccc(c1C)OC(=O)CCCCCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1C)oc(=O)cc2C)CCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H29NO6/c1-14-13-19(25)28-20-15(2)17(11-10-16(14)20)27-18(24)9-7-6-8-12-23-21(26)29-22(3,4)5/h10-11,13H,6-9,12H2,1-5H3,(H,23,26)
• InChIKey: VKRUPLNMNZIHHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,8-dimethyl-2-oxo-2H-chromen-7-yl 6-{[(tert-butoxy)carbonyl]amino}hexanoate
• IUPAC传统名: 4,8-dimethyl-2-oxochromen-7-yl 6-[(tert-butoxycarbonyl)amino]hexanoate

登记号

• PubChem SID: 164251256
• PubChem CID: 1748780

理论计算性质

• Acid pKa: 15.214114
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1862154
• LogD (pH = 7.4): 4.1862154
• Log P: 4.1862154
• 摩尔折射率: 108.8933 cm^3
• 极化性: 42.238167 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds