8-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-7-hydroxy-4-methyl-2H-chromen-2-one

• ChemBase编号: 187154
• 分子式: C21H19NO4
• 平均质量: 349.37986
• 单一同位素质量: 349.13140809
• SMILES: c12c(C(=O)/C=C/c3ccc(N(C)C)cc3)c(ccc1c(cc(=O)o2)C)O
• Canonical SMILES: O=c1cc(C)c2c(o1)c(C(=O)/C=C/c1ccc(cc1)N(C)C)c(cc2)O
• InChI: InChI=1S/C21H19NO4/c1-13-12-19(25)26-21-16(13)9-11-18(24)20(21)17(23)10-6-14-4-7-15(8-5-14)22(2)3/h4-12,24H,1-3H3/b10-6+
• InChIKey: WZYHRUWKHBHYIZ-UXBLZVDNSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-7-hydroxy-4-methyl-2H-chromen-2-one
• IUPAC传统名: 8-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-7-hydroxy-4-methylchromen-2-one

登记号

• PubChem SID: 164243064
• PubChem CID: 5906346

理论计算性质

• Acid pKa: 6.6357737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.35637
• LogD (pH = 7.4): 3.6352296
• Log P: 4.3417635
• 摩尔折射率: 103.0591 cm^3
• 极化性: 37.96788 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 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