N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 618725
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(c1cc2ccccc2n(c1=O)C)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C20H24N4O2/c1-20(2,3)17(12-24-10-9-21-13-24)22-18(25)15-11-14-7-5-6-8-16(14)23(4)19(15)26/h5-11,13,17H,12H2,1-4H3,(H,22,25)
• InChIKey: OIRSUWZRLQHHBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-methyl-2-oxoquinoline-3-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.026023
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5227357
• LogD (pH = 7.4): 1.9871069
• Log P: 2.054183
• 摩尔折射率: 100.9413 cm^3
• 极化性: 38.497612 Å^3
• 极化表面积: 67.23 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: 1.82
• LOG S: -3.32
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 5