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

• ChemBase编号: 196614
• 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)CC)ccc(c1C)OC(=O)C(NC(=O)OC(C)(C)C)CCC
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1C)oc(=O)cc2CC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H29NO6/c1-7-9-16(23-21(26)29-22(4,5)6)20(25)27-17-11-10-15-14(8-2)12-18(24)28-19(15)13(17)3/h10-12,16H,7-9H2,1-6H3,(H,23,26)
• InChIKey: QDPBBGLWMBZGIP-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}pentanoate
• IUPAC传统名: 4-ethyl-8-methyl-2-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]pentanoate

登记号

• PubChem SID: 164252524
• PubChem CID: 5177398

理论计算性质

• Acid pKa: 13.035246
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.751828
• LogD (pH = 7.4): 4.7518272
• Log P: 4.751828
• 摩尔折射率: 108.4568 cm^3
• 极化性: 42.237854 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 9
• 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