N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(1,2-oxazinan-2-yl)pyridine-3-carboxamide

• ChemBase编号: 394731
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(N2OCCCC2)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N1CCCCO1
• InChI: InChI=1S/C16H20N4O2S/c1-2-13-11-23-15(19-13)10-18-16(21)12-5-6-14(17-9-12)20-7-3-4-8-22-20/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,18,21)
• InChIKey: RQXQDGKWLNKZPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(1,2-oxazinan-2-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(1,2-oxazinan-2-yl)pyridine-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(1,2-oxazinan-2-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.029937
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2269714
• LogD (pH = 7.4): 2.2282798
• Log P: 2.2282965
• 摩尔折射率: 99.3719 cm^3
• 极化性: 33.587093 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -4.83
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4