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

• ChemBase编号: 734924
• 分子式: C16H15N5O3S2
• 平均质量: 389.452
• 单一同位素质量: 389.06163137
• SMILES: c1(C(=O)N2C(c3sc(C(=O)Nc4snnc4)cc3)CCC2)ncoc1C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1ncoc1C)Nc1cnns1
• InChI: InChI=1S/C16H15N5O3S2/c1-9-14(17-8-24-9)16(23)21-6-2-3-10(21)11-4-5-12(25-11)15(22)19-13-7-18-20-26-13/h4-5,7-8,10H,2-3,6H2,1H3,(H,19,22)
• InChIKey: WZZFJBBPQZTBSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.8805078
• LogD (pH = 7.4): 1.8797637
• Log P: 1.8805181
• 摩尔折射率: 97.9061 cm^3
• 极化性: 35.603283 Å^3
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.137578
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 0.85
• LOG S: -2.76
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6