3-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-hydroxy-6-methyl-2H-pyran-2-one

• ChemBase编号: 121822
• 分子式: C17H17NO4
• 平均质量: 299.32118
• 单一同位素质量: 299.11575803
• SMILES: c1(c(=O)oc(cc1O)C)C(=O)/C=C/c1ccc(N(C)C)cc1
• Canonical SMILES: Cc1cc(O)c(c(=O)o1)C(=O)/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C17H17NO4/c1-11-10-15(20)16(17(21)22-11)14(19)9-6-12-4-7-13(8-5-12)18(2)3/h4-10,20H,1-3H3/b9-6+
• InChIKey: RIOOISYOISHLGS-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-hydroxy-6-methyl-2H-pyran-2-one
• IUPAC传统名: 3-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
• 别名: (E)-3-(3-(4-(dimethylamino)phenyl)acryloyl)-4-hydroxy-6-methyl-2H-pyran-2-one

登记号

• PubChem SID: 162216175
• PubChem CID: 54684464

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 6.649928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.824459
• LogD (pH = 7.4): 2.0947933
• Log P: 2.809799
• 摩尔折射率: 88.2771 cm^3
• 极化性: 31.803833 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4