N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)acetamide

• ChemBase编号: 849043
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: n1(nnc2c(c1=O)cccc2)CC(=O)NCc1n2c(nc1)c(ccc2)C
• Canonical SMILES: O=C(Cn1nnc2c(c1=O)cccc2)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C18H16N6O2/c1-12-5-4-8-23-13(10-20-17(12)23)9-19-16(25)11-24-18(26)14-6-2-3-7-15(14)21-22-24/h2-8,10H,9,11H2,1H3,(H,19,25)
• InChIKey: GSEXROLWJYFDHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)acetamide
• IUPAC传统名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
• 别名: N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.192978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0888525
• LogD (pH = 7.4): 1.807493
• Log P: 1.8515763
• 摩尔折射率: 100.291 cm^3
• 极化性: 35.182915 Å^3
• 极化表面积: 91.43 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: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.76
• 极化表面积: 94.18 Å^2
• 可自由旋转的化学键: 4