4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}acetate

• ChemBase编号: 196012
• 分子式: C19H23NO6
• 平均质量: 361.38902
• 单一同位素质量: 361.15253746
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(=O)CNC(=O)OC(C)(C)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H23NO6/c1-6-12-9-15(21)25-17-11(2)14(8-7-13(12)17)24-16(22)10-20-18(23)26-19(3,4)5/h7-9H,6,10H2,1-5H3,(H,20,23)
• InChIKey: JUSWLPCLOXSMKW-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-{[(tert-butoxy)carbonyl]amino}acetate
• IUPAC传统名: 4-ethyl-8-methyl-2-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]acetate

登记号

• PubChem SID: 164251922
• PubChem CID: 1799872

理论计算性质

• Acid pKa: 12.964723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2159727
• LogD (pH = 7.4): 3.2159717
• Log P: 3.215973
• 摩尔折射率: 94.8379 cm^3
• 极化性: 36.73635 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 7
• 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