N-ethyl-8-methyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 791024
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(c(=O)c2c([nH]c1)c(ccc2)C)C(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC
• Canonical SMILES: CCN(C(=O)c1c[nH]c2c(c1=O)cccc2C)CCc1[nH]c2c(n1)cc(cc2)C
• InChI: InChI=1S/C23H24N4O2/c1-4-27(11-10-20-25-18-9-8-14(2)12-19(18)26-20)23(29)17-13-24-21-15(3)6-5-7-16(21)22(17)28/h5-9,12-13H,4,10-11H2,1-3H3,(H,24,28)(H,25,26)
• InChIKey: WSSIUTCPIDEVPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-8-methyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-ethyl-8-methyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxo-1H-quinoline-3-carboxamide
• 别名: N-ethyl-8-methyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.03273
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4409108
• LogD (pH = 7.4): 3.785593
• Log P: 3.8821437
• 摩尔折射率: 115.0891 cm^3
• 极化性: 43.93013 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: 1.75
• LOG S: -3.53
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 5