N-[3-(1H-imidazol-1-yl)propyl]-2,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 677750
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(c2c(nc(c1)C)c(ccc2)C)C(=O)NCCCn1cncc1
• Canonical SMILES: Cc1cc(C(=O)NCCCn2cncc2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H20N4O/c1-13-5-3-6-15-16(11-14(2)21-17(13)15)18(23)20-7-4-9-22-10-8-19-12-22/h3,5-6,8,10-12H,4,7,9H2,1-2H3,(H,20,23)
• InChIKey: QCXUCSPOWXVIRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-2,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-2,8-dimethylquinoline-4-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-2,8-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.270909
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2797823
• LogD (pH = 7.4): 1.7481756
• Log P: 1.816895
• 摩尔折射率: 90.393 cm^3
• 极化性: 35.25011 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.14
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5