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

• ChemBase编号: 198381
• 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)CCCNC(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)cc2C)CCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H23NO6/c1-12-10-17(22)25-15-11-13(7-8-14(12)15)24-16(21)6-5-9-20-18(23)26-19(2,3)4/h7-8,10-11H,5-6,9H2,1-4H3,(H,20,23)
• InChIKey: UWCMLPHGDFDBEH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254291
• PubChem CID: 1802204

理论计算性质

• Acid pKa: 15.001782
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7836566
• LogD (pH = 7.4): 2.7836566
• Log P: 2.7836566
• 摩尔折射率: 94.6501 cm^3
• 极化性: 36.808765 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