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

• ChemBase编号: 209974
• 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(c1CN1CC(CCC1)C)O
• Canonical SMILES: CC1CCCN(C1)Cc1c(O)ccc2c1O/C(=C\c1ccc3c(c1)OCO3)/C2=O
• InChI: InChI=1S/C23H23NO5/c1-14-3-2-8-24(11-14)12-17-18(25)6-5-16-22(26)21(29-23(16)17)10-15-4-7-19-20(9-15)28-13-27-19/h4-7,9-10,14,25H,2-3,8,11-13H2,1H3/b21-10-
• InChIKey: UKJAQMZQDMSSSC-FBHDLOMBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265884
• PubChem CID: 6216787

理论计算性质

• Acid pKa: 6.1360383
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7186301
• LogD (pH = 7.4): 2.3989797
• Log P: 2.3746424
• 摩尔折射率: 109.9504 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