methyl 4-{[(2Z)-6-hydroxy-7-(morpholin-4-ylmethyl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate

• ChemBase编号: 223594
• 分子式: C22H21NO6
• 平均质量: 395.40524
• 单一同位素质量: 395.1368874
• SMILES: c12O/C(=C\c3ccc(C(=O)OC)cc3)/C(=O)c2ccc(c1CN1CCOCC1)O
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2CN1CCOCC1)O
• InChI: InChI=1S/C22H21NO6/c1-27-22(26)15-4-2-14(3-5-15)12-19-20(25)16-6-7-18(24)17(21(16)29-19)13-23-8-10-28-11-9-23/h2-7,12,24H,8-11,13H2,1H3/b19-12-
• InChIKey: ZMGASYMGJSMVHC-UNOMPAQXSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2Z)-6-hydroxy-7-(morpholin-4-ylmethyl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2Z)-6-hydroxy-7-(morpholin-4-ylmethyl)-3-oxo-1-benzofuran-2-ylidene]methyl}benzoate

登记号

• PubChem SID: 164279504
• PubChem CID: 7197960

理论计算性质

• Acid pKa: 6.9234734
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2230637
• LogD (pH = 7.4): 1.9789495
• Log P: 2.396704
• 摩尔折射率: 108.6697 cm^3
• 极化性: 41.00833 Å^3
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 5
• 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