N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N,3,6-trimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase编号: 763495
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1c2c(onc2C)nc(c1)C)C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(C(=O)c1cc(C)nc2c1c(C)no2)C)C
• InChI: InChI=1S/C17H20N4O2S/c1-8-7-13(14-9(2)20-23-16(14)18-8)17(22)21(6)10(3)15-11(4)24-12(5)19-15/h7,10H,1-6H3
• InChIKey: FCNYABMYLJARKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N,3,6-trimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N,3,6-trimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N,3,6-trimethylisoxazolo[5,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8663342
• LogD (pH = 7.4): 1.8695775
• Log P: 1.869619
• 摩尔折射率: 92.9679 cm^3
• 极化性: 35.09156 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 1.1
• LOG S: -2.65
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3