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

• ChemBase编号: 469332
• 分子式: C23H19N5O
• 平均质量: 381.42986
• 单一同位素质量: 381.15896025
• SMILES: c1(c2n(ccn2)Cc2ccc(n3c(ncc3)C)cc2)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2cc1c1nccn1Cc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C23H19N5O/c1-16-24-11-13-28(16)19-8-6-17(7-9-19)15-27-12-10-25-22(27)20-14-18-4-2-3-5-21(18)26-23(20)29/h2-14H,15H2,1H3,(H,26,29)
• InChIKey: NOYMFFNOKLQSBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.978772
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4034903
• LogD (pH = 7.4): 3.2244265
• Log P: 3.3586833
• 摩尔折射率: 124.0617 cm^3
• 极化性: 42.84447 Å^3

Provided by Chembridge

• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.75