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

• ChemBase编号: 597771
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: c1(noc2c1CCCC2)C(=O)N1Cc2n(c(cn2)C(=O)N)CC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C15H17N5O3/c16-14(21)10-7-17-12-8-19(5-6-20(10)12)15(22)13-9-3-1-2-4-11(9)23-18-13/h7H,1-6,8H2,(H2,16,21)
• InChIKey: JPYJTFPYQKAKIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.872559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2885757
• LogD (pH = 7.4): -0.2604292
• Log P: -0.26005608
• 摩尔折射率: 82.2915 cm^3
• 极化性: 29.829485 Å^3
• 极化表面积: 107.25 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.69
• 极化表面积: 107.25 Å^2
• 可自由旋转的化学键: 2