4-[(1E)-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)imino]methyl]phenol

• ChemBase编号: 183188
• 分子式: C17H17NO2
• 平均质量: 267.32238
• 单一同位素质量: 267.12592879
• SMILES: c12C(OCCc1cccc2)C/N=C/c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)/C=N/CC1OCCc2c1cccc2
• InChI: InChI=1S/C17H17NO2/c19-15-7-5-13(6-8-15)11-18-12-17-16-4-2-1-3-14(16)9-10-20-17/h1-8,11,17,19H,9-10,12H2/b18-11+
• InChIKey: OOUZVIROZSTRII-WOJGMQOQSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1E)-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)imino]methyl]phenol
• IUPAC传统名: 4-[(1E)-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)imino]methyl]phenol

登记号

• PubChem SID: 164239098
• PubChem CID: 5719479

理论计算性质

• Acid pKa: 9.228921
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.70405
• LogD (pH = 7.4): 3.3682077
• Log P: 3.3956735
• 摩尔折射率: 80.2126 cm^3
• 极化性: 30.335913 Å^3
• 极化表面积: 41.82 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