(2Z)-6-hydroxy-7-(morpholin-4-ylmethyl)-2-(phenylmethylidene)-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 223258
• 分子式: C20H19NO4
• 平均质量: 337.36916
• 单一同位素质量: 337.13140809
• SMILES: c12O/C(=C\c3ccccc3)/C(=O)c2ccc(c1CN1CCOCC1)O
• Canonical SMILES: O=C1/C(=C/c2ccccc2)/Oc2c1ccc(c2CN1CCOCC1)O
• InChI: InChI=1S/C20H19NO4/c22-17-7-6-15-19(23)18(12-14-4-2-1-3-5-14)25-20(15)16(17)13-21-8-10-24-11-9-21/h1-7,12,22H,8-11,13H2/b18-12-
• InChIKey: QRVMSXPVWPRHQF-PDGQHHTCSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-6-hydroxy-7-(morpholin-4-ylmethyl)-2-(phenylmethylidene)-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-6-hydroxy-7-(morpholin-4-ylmethyl)-2-(phenylmethylidene)-1-benzofuran-3-one

登记号

• PubChem SID: 164279168
• PubChem CID: 7197972

理论计算性质

• Acid pKa: 6.923478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2195866
• LogD (pH = 7.4): 1.9754769
• Log P: 2.3932276
• 摩尔折射率: 96.6444 cm^3
• 极化性: 36.566586 Å^3
• 极化表面积: 59.0 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