N-[(dimethylcarbamoyl)methyl]-3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-methylpropanamide

• ChemBase编号: 218077
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)N(CC(=O)N(C)C)C
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N(CC(=O)N(C)C)C
• InChI: InChI=1S/C18H22N2O5/c1-11-13-6-5-12(21)9-15(13)25-18(24)14(11)7-8-16(22)20(4)10-17(23)19(2)3/h5-6,9,21H,7-8,10H2,1-4H3
• InChIKey: LEZUINUDRORWNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethylcarbamoyl)methyl]-3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-methylpropanamide
• IUPAC传统名: N-[(dimethylcarbamoyl)methyl]-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-methylpropanamide

登记号

• PubChem SID: 164273987
• PubChem CID: 16408058

理论计算性质

• Acid pKa: 7.775967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50015724
• LogD (pH = 7.4): 0.3510689
• Log P: 0.5024373
• 摩尔折射率: 92.3518 cm^3
• 极化性: 35.339817 Å^3
• 极化表面积: 87.15 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