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

• ChemBase编号: 210543
• 分子式: C23H23NO5
• 平均质量: 393.43242
• 单一同位素质量: 393.15762284
• SMILES: c12c(CN3C(C)CCCC3)c(ccc2C(=O)/C(=C/c2cc3c(OCO3)cc2)/O1)O
• Canonical SMILES: CC1CCCCN1Cc1c(O)ccc2c1O/C(=C\c1ccc3c(c1)OCO3)/C2=O
• InChI: InChI=1S/C23H23NO5/c1-14-4-2-3-9-24(14)12-17-18(25)7-6-16-22(26)21(29-23(16)17)11-15-5-8-19-20(10-15)28-13-27-19/h5-8,10-11,14,25H,2-4,9,12-13H2,1H3/b21-11-
• InChIKey: DXYFJLIDWRVMQF-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-[(2-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-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one

登记号

• PubChem SID: 164266453
• PubChem CID: 6216864

理论计算性质

• Acid pKa: 6.1227207
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7927456
• LogD (pH = 7.4): 2.4614701
• Log P: 2.4393203
• 摩尔折射率: 109.8976 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