N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 755333
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(n(ccn1)C)C(CNC(=O)c1c2c(nc(c1)C)c(ccc2)C)O
• Canonical SMILES: Cc1cc(C(=O)NCC(c2nccn2C)O)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H20N4O2/c1-11-5-4-6-13-14(9-12(2)21-16(11)13)18(24)20-10-15(23)17-19-7-8-22(17)3/h4-9,15,23H,10H2,1-3H3,(H,20,24)
• InChIKey: PLZWOKUODNYZEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(1-methylimidazol-2-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide
• 别名: N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]-2,8-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.188898
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9189801
• LogD (pH = 7.4): 1.2670352
• Log P: 1.2747083
• 摩尔折射率: 91.4158 cm^3
• 极化性: 35.773182 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.71
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4