5-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-methyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase编号: 459845
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c12c(noc2CCN(C(=O)C2CN(C(=O)C2)C(C)(C)C)C1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc2c1CN(CC2)C(=O)C1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C17H24N4O4/c1-17(2,3)21-8-10(7-13(21)22)16(24)20-6-5-12-11(9-20)14(19-25-12)15(23)18-4/h10H,5-9H2,1-4H3,(H,18,23)
• InChIKey: SMVAYHYWVFAKPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-methyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-methyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: 5-[(1-tert-butyl-5-oxo-3-pyrrolidinyl)carbonyl]-N-methyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.071757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0025389
• LogD (pH = 7.4): -1.0025469
• Log P: -1.0025387
• 摩尔折射率: 91.6169 cm^3
• 极化性: 34.17138 Å^3
• 极化表面积: 95.75 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: 5
• 质子供体: 1
• Log P: -1.43
• LOG S: -1.83
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 3