(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-7-[(4-methylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 209727
• 分子式: C23H23NO5
• 平均质量: 393.43242
• 单一同位素质量: 393.15762284
• SMILES: c12O/C(=C\c3cc4c(OCO4)cc3)/C(=O)c2ccc(c1CN1CCC(CC1)C)O
• Canonical SMILES: CC1CCN(CC1)Cc1c(O)ccc2c1O/C(=C\c1ccc3c(c1)OCO3)/C2=O
• InChI: InChI=1S/C23H23NO5/c1-14-6-8-24(9-7-14)12-17-18(25)4-3-16-22(26)21(29-23(16)17)11-15-2-5-19-20(10-15)28-13-27-19/h2-5,10-11,14,25H,6-9,12-13H2,1H3/b21-11-
• InChIKey: LKROBQGLHRVXSL-NHDPSOOVSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-7-[(4-methylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-7-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one

登记号

• PubChem SID: 164265637
• PubChem CID: 1787416

理论计算性质

• Acid pKa: 6.1437964
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6590302
• LogD (pH = 7.4): 2.3414304
• Log P: 2.3192117
• 摩尔折射率: 110.0274 cm^3
• 极化性: 42.025295 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