N-methyl-5-(5-methyl-1,3-oxazole-4-carbonyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 618222
• 分子式: C14H15N3O3S
• 平均质量: 305.3522
• 单一同位素质量: 305.08341236
• SMILES: c1(C(=O)N2Cc3c(sc(c3)C(=O)NC)CC2)ncoc1C
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)c1ncoc1C
• InChI: InChI=1S/C14H15N3O3S/c1-8-12(16-7-20-8)14(19)17-4-3-10-9(6-17)5-11(21-10)13(18)15-2/h5,7H,3-4,6H2,1-2H3,(H,15,18)
• InChIKey: UKMUGJXBJMUPJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(5-methyl-1,3-oxazole-4-carbonyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: N-methyl-5-(5-methyl-1,3-oxazole-4-carbonyl)-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: N-methyl-5-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.784531
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.68254
• LogD (pH = 7.4): 0.6825399
• Log P: 0.68254006
• 摩尔折射率: 79.0986 cm^3
• 极化性: 28.787258 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.03
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 2