N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide

• ChemBase编号: 623187
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)Cc1cc2NC(=O)COc2cc1
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)Cc1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C17H18N4O3/c22-16(20-15-9-18-14-3-1-2-6-21(14)15)8-11-4-5-13-12(7-11)19-17(23)10-24-13/h4-5,7,9H,1-3,6,8,10H2,(H,19,23)(H,20,22)
• InChIKey: OLKMFBBJRCPPGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)acetamide
• 别名: 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.59065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13630396
• LogD (pH = 7.4): 0.78536505
• Log P: 0.81579757
• 摩尔折射率: 89.4518 cm^3
• 极化性: 32.968887 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.07
• LOG S: -2.95
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 3