N-(1,2-oxazol-3-ylmethyl)-5-[1-(1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 738254
• 分子式: C17H16N4O4S
• 平均质量: 372.39834
• 单一同位素质量: 372.08922601
• SMILES: N1(C(=O)c2nocc2)C(c2sc(C(=O)NCc3nocc3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1nocc1)NCc1nocc1
• InChI: InChI=1S/C17H16N4O4S/c22-16(18-10-11-5-8-24-19-11)15-4-3-14(26-15)13-2-1-7-21(13)17(23)12-6-9-25-20-12/h3-6,8-9,13H,1-2,7,10H2,(H,18,22)
• InChIKey: YYERXEXBXUKMNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,2-oxazol-3-ylmethyl)-5-[1-(1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-(1,2-oxazol-3-ylmethyl)-5-[1-(1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: 5-[1-(3-isoxazolylcarbonyl)-2-pyrrolidinyl]-N-(3-isoxazolylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.676072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5017991
• LogD (pH = 7.4): 1.501799
• Log P: 1.5017992
• 摩尔折射率: 94.0051 cm^3
• 极化性: 34.506596 Å^3
• 极化表面积: 101.47 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: 6
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.27
• 极化表面积: 101.47 Å^2
• 可自由旋转的化学键: 5