4-ethyl-2-oxo-2H-chromen-7-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase编号: 197315
• 分子式: C19H23NO6
• 平均质量: 361.38902
• 单一同位素质量: 361.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)CCNC(=O)OC(C)(C)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(=O)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H23NO6/c1-5-12-10-17(22)25-15-11-13(6-7-14(12)15)24-16(21)8-9-20-18(23)26-19(2,3)4/h6-7,10-11H,5,8-9H2,1-4H3,(H,20,23)
• InChIKey: DCFOSFYDNLUWSS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253225
• PubChem CID: 1750880

理论计算性质

• Acid pKa: 14.392793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9395642
• LogD (pH = 7.4): 2.939564
• Log P: 2.9395642
• 摩尔折射率: 94.4961 cm^3
• 极化性: 36.80861 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 8
• 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