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

• ChemBase编号: 196775
• 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)C(NC(=O)OC(C)(C)C)CC)C
• Canonical SMILES: CCC(C(=O)Oc1ccc2c(c1)oc(=O)cc2C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H23NO6/c1-6-14(20-18(23)26-19(3,4)5)17(22)24-12-7-8-13-11(2)9-16(21)25-15(13)10-12/h7-10,14H,6H2,1-5H3,(H,20,23)
• InChIKey: LICGKAHCQUAHPF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252685
• PubChem CID: 4267725

理论计算性质

• Acid pKa: 12.958357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3492694
• LogD (pH = 7.4): 3.3492682
• Log P: 3.3492694
• 摩尔折射率: 94.2136 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: 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