methyl 2-{[(6-hydroxy-7-methyl-2-oxo-2H-chromen-4-yl)methyl]amino}benzoate

• ChemBase编号: 204123
• 分子式: C19H17NO5
• 平均质量: 339.34198
• 单一同位素质量: 339.11067265
• SMILES: c12c(c(cc(=O)o1)CNc1c(C(=O)OC)cccc1)cc(c(c2)C)O
• Canonical SMILES: COC(=O)c1ccccc1NCc1cc(=O)oc2c1cc(O)c(c2)C
• InChI: InChI=1S/C19H17NO5/c1-11-7-17-14(9-16(11)21)12(8-18(22)25-17)10-20-15-6-4-3-5-13(15)19(23)24-2/h3-9,20-21H,10H2,1-2H3
• InChIKey: QQPFXWPLDVNFCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(6-hydroxy-7-methyl-2-oxo-2H-chromen-4-yl)methyl]amino}benzoate
• IUPAC传统名: methyl 2-{[(6-hydroxy-7-methyl-2-oxochromen-4-yl)methyl]amino}benzoate

登记号

• PubChem SID: 164260033
• PubChem CID: 1767839

理论计算性质

• Acid pKa: 9.710954
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6298394
• LogD (pH = 7.4): 3.6278112
• Log P: 3.6299171
• 摩尔折射率: 94.6432 cm^3
• 极化性: 35.08053 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 5
• 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