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

• ChemBase编号: 223429
• 分子式: C20H19NO3
• 平均质量: 321.36976
• 单一同位素质量: 321.13649347
• SMILES: c12O/C(=C\c3ccccc3)/C(=O)c2ccc(c1CN1CCCC1)O
• Canonical SMILES: O=C1/C(=C/c2ccccc2)/Oc2c1ccc(c2CN1CCCC1)O
• InChI: InChI=1S/C20H19NO3/c22-17-9-8-15-19(23)18(12-14-6-2-1-3-7-14)24-20(15)16(17)13-21-10-4-5-11-21/h1-3,6-9,12,22H,4-5,10-11,13H2/b18-12-
• InChIKey: IDLXJWQXVCITOL-PDGQHHTCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279339
• PubChem CID: 7198013

理论计算性质

• Acid pKa: 6.4745736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1545718
• LogD (pH = 7.4): 2.0678377
• Log P: 2.0301678
• 摩尔折射率: 95.1109 cm^3
• 极化性: 35.877724 Å^3
• 极化表面积: 49.77 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