(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-7-[(dimethylamino)methyl]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 209233
• 分子式: C19H17NO5
• 平均质量: 339.34198
• 单一同位素质量: 339.11067265
• SMILES: c12O/C(=C\c3cc4c(OCO4)cc3)/C(=O)c2ccc(c1CN(C)C)O
• Canonical SMILES: CN(Cc1c(O)ccc2c1O/C(=C\c1ccc3c(c1)OCO3)/C2=O)C
• InChI: InChI=1S/C19H17NO5/c1-20(2)9-13-14(21)5-4-12-18(22)17(25-19(12)13)8-11-3-6-15-16(7-11)24-10-23-15/h3-8,21H,9-10H2,1-2H3/b17-8-
• InChIKey: IIJIMZPTGXYAEX-IUXPMGMMSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-7-[(dimethylamino)methyl]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-7-[(dimethylamino)methyl]-6-hydroxy-1-benzofuran-3-one

登记号

• PubChem SID: 164265143
• PubChem CID: 1785975

理论计算性质

• Acid pKa: 6.42969
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7274233
• LogD (pH = 7.4): 1.5154364
• Log P: 1.5417887
• 摩尔折射率: 93.3368 cm^3
• 极化性: 35.3952 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 3
• 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