7-(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 521364
• 分子式: C16H15N5O4
• 平均质量: 341.3214
• 单一同位素质量: 341.11240399
• SMILES: c1(n2c(nc1)CN(C(=O)c1cc3c(NC(=O)CO3)cc1)CC2)C(=O)N
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C16H15N5O4/c17-15(23)11-6-18-13-7-20(3-4-21(11)13)16(24)9-1-2-10-12(5-9)25-8-14(22)19-10/h1-2,5-6H,3-4,7-8H2,(H2,17,23)(H,19,22)
• InChIKey: FRSANKQRXKCANB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-(3-oxo-2,4-dihydro-1,4-benzoxazine-7-carbonyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.360688
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4739531
• LogD (pH = 7.4): -1.4458497
• Log P: -1.4454316
• 摩尔折射率: 88.4749 cm^3
• 极化性: 32.179398 Å^3
• 极化表面积: 119.55 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: 5
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.52
• 极化表面积: 119.55 Å^2
• 可自由旋转的化学键: 2