5-(7-fluoroquinazolin-4-yl)-N,N-dimethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase编号: 842208
• 分子式: C17H16FN5O2
• 平均质量: 341.3396432
• 单一同位素质量: 341.128803
• SMILES: c1(c2CN(c3c4c(ncn3)cc(cc4)F)CCc2on1)C(=O)N(C)C
• Canonical SMILES: Fc1ccc2c(c1)ncnc2N1CCc2c(C1)c(no2)C(=O)N(C)C
• InChI: InChI=1S/C17H16FN5O2/c1-22(2)17(24)15-12-8-23(6-5-14(12)25-21-15)16-11-4-3-10(18)7-13(11)19-9-20-16/h3-4,7,9H,5-6,8H2,1-2H3
• InChIKey: RQMUGAJZNXAFLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(7-fluoroquinazolin-4-yl)-N,N-dimethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(7-fluoroquinazolin-4-yl)-N,N-dimethyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: 5-(7-fluoroquinazolin-4-yl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7502366
• LogD (pH = 7.4): 1.7740035
• Log P: 1.7743152
• 摩尔折射率: 91.6109 cm^3
• 极化性: 33.71417 Å^3
• 极化表面积: 75.36 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: 0
• Log P: -0.67
• LOG S: -3.35
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2