(3E)-3-[(3-hydroxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,5-dione

• ChemBase编号: 225212
• 分子式: C19H17NO3
• 平均质量: 307.34318
• 单一同位素质量: 307.12084341
• SMILES: N1(C(=O)/C(=C/c2cc(O)ccc2)/CC1=O)CCc1ccccc1
• Canonical SMILES: Oc1cccc(c1)/C=C/1\CC(=O)N(C1=O)CCc1ccccc1
• InChI: InChI=1S/C19H17NO3/c21-17-8-4-7-15(12-17)11-16-13-18(22)20(19(16)23)10-9-14-5-2-1-3-6-14/h1-8,11-12,21H,9-10,13H2/b16-11+
• InChIKey: PJKCFCOXVBNNPA-LFIBNONCSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-3-[(3-hydroxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,5-dione
• IUPAC传统名: (3E)-3-[(3-hydroxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,5-dione

登记号

• PubChem SID: 164281122
• PubChem CID: 56723760

理论计算性质

• Acid pKa: 9.391151
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9941647
• LogD (pH = 7.4): 2.9898365
• Log P: 2.99422
• 摩尔折射率: 88.673 cm^3
• 极化性: 33.798634 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4
• 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