N-(4-methyl-1,3-thiazol-2-yl)-5-[1-(1,2-oxazole-5-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 668976
• 分子式: C17H16N4O3S2
• 平均质量: 388.46394
• 单一同位素质量: 388.06638239
• SMILES: N1(C(=O)c2oncc2)C(c2sc(C(=O)Nc3nc(cs3)C)cc2)CCC1
• Canonical SMILES: Cc1csc(n1)NC(=O)c1ccc(s1)C1CCCN1C(=O)c1ccno1
• InChI: InChI=1S/C17H16N4O3S2/c1-10-9-25-17(19-10)20-15(22)14-5-4-13(26-14)11-3-2-8-21(11)16(23)12-6-7-18-24-12/h4-7,9,11H,2-3,8H2,1H3,(H,19,20,22)
• InChIKey: GRIQVSKNWAMLBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methyl-1,3-thiazol-2-yl)-5-[1-(1,2-oxazole-5-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-(4-methyl-1,3-thiazol-2-yl)-5-[1-(1,2-oxazole-5-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: 5-[1-(5-isoxazolylcarbonyl)-2-pyrrolidinyl]-N-(4-methyl-1,3-thiazol-2-yl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 10.347397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3574343
• LogD (pH = 7.4): 2.3569756
• Log P: 2.357441
• 摩尔折射率: 99.5538 cm^3
• 极化性: 36.38653 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.63
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4