(2Z)-2-(2H-1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-7-(piperidin-1-ylmethyl)-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 209922
• 分子式: C22H21NO5
• 平均质量: 379.40584
• 单一同位素质量: 379.14197278
• SMILES: c12O/C(=C\c3cc4c(OCO4)cc3)/C(=O)c2ccc(c1CN1CCCCC1)O
• Canonical SMILES: O=C1/C(=C/c2ccc3c(c2)OCO3)/Oc2c1ccc(c2CN1CCCCC1)O
• InChI: InChI=1S/C22H21NO5/c24-17-6-5-15-21(25)20(11-14-4-7-18-19(10-14)27-13-26-18)28-22(15)16(17)12-23-8-2-1-3-9-23/h4-7,10-11,24H,1-3,8-9,12-13H2/b20-11-
• InChIKey: OGWHLYVANZQMBK-JAIQZWGSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265832
• PubChem CID: 1788731

理论计算性质

• Acid pKa: 6.4692955
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2803503
• LogD (pH = 7.4): 2.1784823
• Log P: 2.1495292
• 摩尔折射率: 105.4788 cm^3
• 极化性: 40.186253 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