N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 684019
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC
• Canonical SMILES: CCN(C(=O)c1cc(=O)c2c([nH]1)cccc2)CCc1[nH]c2c(n1)cc(cc2)C
• InChI: InChI=1S/C22H22N4O2/c1-3-26(11-10-21-24-17-9-8-14(2)12-18(17)25-21)22(28)19-13-20(27)15-6-4-5-7-16(15)23-19/h4-9,12-13H,3,10-11H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: HPGVNVLANGUNGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxo-1H-quinoline-2-carboxamide
• 别名: N-ethyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.291412
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.968424
• LogD (pH = 7.4): 3.3490975
• Log P: 3.4091058
• 摩尔折射率: 111.2789 cm^3
• 极化性: 42.164467 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.25
• LOG S: -3.0
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 5