3-{1-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H-imidazol-2-yl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 718976
• 分子式: C22H19N5O
• 平均质量: 369.41916
• 单一同位素质量: 369.15896025
• SMILES: c1(c2n(ccn2)CCc2nc3c([nH]2)cccc3C)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2cc1c1nccn1CCc1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H19N5O/c1-14-5-4-8-18-20(14)26-19(24-18)9-11-27-12-10-23-21(27)16-13-15-6-2-3-7-17(15)25-22(16)28/h2-8,10,12-13H,9,11H2,1H3,(H,24,26)(H,25,28)
• InChIKey: JCHBAUVIGXDCSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H-imidazol-2-yl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{1-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]imidazol-2-yl}-1H-quinolin-2-one
• 别名: 3-{1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-1H-imidazol-2-yl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.649258
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.766708
• LogD (pH = 7.4): 3.5458755
• Log P: 3.582313
• 摩尔折射率: 109.6507 cm^3
• 极化性: 41.84343 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 3.44
• LOG S: -4.83
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 4