N-methyl-4-{[3-(pyridin-2-yl)azetidin-1-yl]sulfonyl}thiophene-2-carboxamide

• ChemBase编号: 676687
• 分子式: C14H15N3O3S2
• 平均质量: 337.4172
• 单一同位素质量: 337.05548336
• SMILES: S(=O)(=O)(c1cc(sc1)C(=O)NC)N1CC(C1)c1ncccc1
• Canonical SMILES: CNC(=O)c1scc(c1)S(=O)(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C14H15N3O3S2/c1-15-14(18)13-6-11(9-21-13)22(19,20)17-7-10(8-17)12-4-2-3-5-16-12/h2-6,9-10H,7-8H2,1H3,(H,15,18)
• InChIKey: KLSGTZMANHZPBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{[3-(pyridin-2-yl)azetidin-1-yl]sulfonyl}thiophene-2-carboxamide
• IUPAC传统名: N-methyl-4-[3-(pyridin-2-yl)azetidin-1-ylsulfonyl]thiophene-2-carboxamide
• 别名: N-methyl-4-{[3-(2-pyridinyl)-1-azetidinyl]sulfonyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.719249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5870603
• LogD (pH = 7.4): 0.6194716
• Log P: 0.619904
• 摩尔折射率: 83.5951 cm^3
• 极化性: 32.557266 Å^3
• 极化表面积: 79.37 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: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -1.97
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3