7-(diethylamino)-3-(hydroxymethyl)-4-methyl-2H-chromen-2-one

• ChemBase编号: 310647
• 分子式: C15H19NO3
• 平均质量: 261.31626
• 单一同位素质量: 261.13649347
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)N(CC)CC)CO
• Canonical SMILES: CCN(c1ccc2c(c1)oc(=O)c(c2C)CO)CC
• InChI: InChI=1S/C15H19NO3/c1-4-16(5-2)11-6-7-12-10(3)13(9-17)15(18)19-14(12)8-11/h6-8,17H,4-5,9H2,1-3H3
• InChIKey: XGPAGXKXJDKNMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(diethylamino)-3-(hydroxymethyl)-4-methyl-2H-chromen-2-one
• IUPAC传统名: 7-(diethylamino)-3-(hydroxymethyl)-4-methylchromen-2-one
• 别名: 7-(diethylamino)-3-(hydroxymethyl)-4-methyl-2H-chromen-2-one

登记号

• CAS号: 127321-51-1
• MDL号: MFCD00228056

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9977223
• LogD (pH = 7.4): 2.0189164
• Log P: 2.0191934
• 摩尔折射率: 75.8882 cm^3
• 极化性: 28.503134 Å^3
• 极化表面积: 49.77 Å^2