4-hydroxy-2-{[(prop-2-en-1-yl)amino]methyl}quinoline-6-carboxamide

• ChemBase编号: 817123
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: c12c(nc(cc2O)CNCC=C)ccc(c1)C(=O)N
• Canonical SMILES: C=CCNCc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C14H15N3O2/c1-2-5-16-8-10-7-13(18)11-6-9(14(15)19)3-4-12(11)17-10/h2-4,6-7,16H,1,5,8H2,(H2,15,19)(H,17,18)
• InChIKey: PPQOPVTZSBNQAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-{[(prop-2-en-1-yl)amino]methyl}quinoline-6-carboxamide
• IUPAC传统名: 4-hydroxy-2-[(prop-2-en-1-ylamino)methyl]quinoline-6-carboxamide
• 别名: 2-[(allylamino)methyl]-4-hydroxyquinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.686136
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9787041
• LogD (pH = 7.4): 0.634709
• Log P: 1.049046
• 摩尔折射率: 72.9271 cm^3
• 极化性: 29.030571 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.06
• LOG S: -1.98
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 5