methyl 2-[7-(carbamoylmethoxy)-6-chloro-4-methyl-2-oxo-2H-chromen-3-yl]acetate

• ChemBase编号: 197726
• 分子式: C15H14ClNO6
• 平均质量: 339.72776
• 单一同位素质量: 339.05096485
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OCC(=O)N)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OCC(=O)N)Cl
• InChI: InChI=1S/C15H14ClNO6/c1-7-8-3-10(16)12(22-6-13(17)18)5-11(8)23-15(20)9(7)4-14(19)21-2/h3,5H,4,6H2,1-2H3,(H2,17,18)
• InChIKey: LMTAAARUTZVETE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[7-(carbamoylmethoxy)-6-chloro-4-methyl-2-oxo-2H-chromen-3-yl]acetate
• IUPAC传统名: methyl 2-[7-(carbamoylmethoxy)-6-chloro-4-methyl-2-oxochromen-3-yl]acetate

登记号

• PubChem SID: 164253636
• PubChem CID: 907577

理论计算性质

• Acid pKa: 14.162111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8659398
• LogD (pH = 7.4): 0.86593986
• Log P: 0.8659398
• 摩尔折射率: 80.398 cm^3
• 极化性: 31.452976 Å^3
• 极化表面积: 104.92 Å^2
• 可自由旋转的化学键: 6
• 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