3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(pyrimidin-2-yl)propanamide

• ChemBase编号: 218684
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)Nc1ncccn1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)Nc1ncccn1
• InChI: InChI=1S/C18H17N3O4/c1-11-13-5-4-12(24-2)10-15(13)25-17(23)14(11)6-7-16(22)21-18-19-8-3-9-20-18/h3-5,8-10H,6-7H2,1-2H3,(H,19,20,21,22)
• InChIKey: JHQQIQSUWZLEFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(pyrimidin-2-yl)propanamide
• IUPAC传统名: 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(pyrimidin-2-yl)propanamide

登记号

• PubChem SID: 164274594
• PubChem CID: 16408636

理论计算性质

• Acid pKa: 12.008879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0790982
• LogD (pH = 7.4): 2.0790963
• Log P: 2.0791066
• 摩尔折射率: 92.4059 cm^3
• 极化性: 34.620983 Å^3
• 极化表面积: 90.41 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: Rare Derivatives of Natural Compounds