N,N-dimethyl-5-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoyl}-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase编号: 324611
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(c2CN(C(=O)C(n3c(ncc3)C(C)C)C)CCc2on1)C(=O)N(C)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCc2c(C1)c(no2)C(=O)N(C)C
• InChI: InChI=1S/C18H25N5O3/c1-11(2)16-19-7-9-23(16)12(3)17(24)22-8-6-14-13(10-22)15(20-26-14)18(25)21(4)5/h7,9,11-12H,6,8,10H2,1-5H3
• InChIKey: GYXJYVNYJJYNFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoyl}-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[2-(2-isopropylimidazol-1-yl)propanoyl]-N,N-dimethyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: 5-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-N,N-dimethyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.31444085
• LogD (pH = 7.4): 0.5036352
• Log P: 0.6362452
• 摩尔折射率: 97.5976 cm^3
• 极化性: 36.287647 Å^3
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.23
• LOG S: -2.08
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 4