N-[(3-propyl-1,2-oxazol-5-yl)methyl]-6-(thiomorpholin-4-yl)pyridine-3-carboxamide

• ChemBase编号: 568232
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(N2CCSCC2)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCSCC1
• InChI: InChI=1S/C17H22N4O2S/c1-2-3-14-10-15(23-20-14)12-19-17(22)13-4-5-16(18-11-13)21-6-8-24-9-7-21/h4-5,10-11H,2-3,6-9,12H2,1H3,(H,19,22)
• InChIKey: DKWCYSZQUGDHFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-propyl-1,2-oxazol-5-yl)methyl]-6-(thiomorpholin-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[(3-propyl-1,2-oxazol-5-yl)methyl]-6-(thiomorpholin-4-yl)pyridine-3-carboxamide
• 别名: N-[(3-propyl-5-isoxazolyl)methyl]-6-(4-thiomorpholinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.270303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0927806
• LogD (pH = 7.4): 2.1778357
• Log P: 2.1790442
• 摩尔折射率: 97.7299 cm^3
• 极化性: 35.98752 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -5.75
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4