2-({[1-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-4-hydroxyquinoline-6-carboxamide

• ChemBase编号: 675889
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c12c(nc(cc2O)CNC(C2=CCCCC2)C)ccc(c1)C(=O)N
• Canonical SMILES: CC(C1=CCCCC1)NCc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C19H23N3O2/c1-12(13-5-3-2-4-6-13)21-11-15-10-18(23)16-9-14(19(20)24)7-8-17(16)22-15/h5,7-10,12,21H,2-4,6,11H2,1H3,(H2,20,24)(H,22,23)
• InChIKey: YNJUUGXUDJDJBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-4-hydroxyquinoline-6-carboxamide
• IUPAC传统名: 2-({[1-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-4-hydroxyquinoline-6-carboxamide
• 别名: 2-{[(1-cyclohex-1-en-1-ylethyl)amino]methyl}-4-hydroxyquinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.761713
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.24057068
• LogD (pH = 7.4): 1.9173089
• Log P: 2.5210288
• 摩尔折射率: 94.7012 cm^3
• 极化性: 37.5194 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: 3.18
• LOG S: -4.29
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 5