N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 775303
• 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)c1cc2N(C(=O)COc2cc1)C
• Canonical SMILES: O=C1COc2c(N1C)cc(cc2)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H18N4O3/c1-20-12-8-11(5-6-13(12)24-10-16(20)22)17(23)19-15-9-18-14-4-2-3-7-21(14)15/h5-6,8-9H,2-4,7,10H2,1H3,(H,19,23)
• InChIKey: FLKOGQQJKCGZPG-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}-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-methyl-3-oxo-2H-1,4-benzoxazine-6-carboxamide
• 别名: 4-methyl-3-oxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.276915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.033860568
• LogD (pH = 7.4): 0.6710046
• Log P: 0.6996982
• 摩尔折射率: 88.5163 cm^3
• 极化性: 32.946175 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.56
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 2