N-(dimethyl-1,2-oxazol-4-yl)-5-[1-(furan-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 477876
• 分子式: C19H19N3O4S
• 平均质量: 385.43686
• 单一同位素质量: 385.1096271
• SMILES: c1(NC(=O)c2sc(C3N(C(=O)c4cocc4)CCC3)cc2)c(onc1C)C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1ccoc1)Nc1c(C)noc1C
• InChI: InChI=1S/C19H19N3O4S/c1-11-17(12(2)26-21-11)20-18(23)16-6-5-15(27-16)14-4-3-8-22(14)19(24)13-7-9-25-10-13/h5-7,9-10,14H,3-4,8H2,1-2H3,(H,20,23)
• InChIKey: DLALQNUYEZLWTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1,2-oxazol-4-yl)-5-[1-(furan-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-(dimethyl-1,2-oxazol-4-yl)-5-[1-(furan-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-(3,5-dimethyl-4-isoxazolyl)-5-[1-(3-furoyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 8.914119
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4340224
• LogD (pH = 7.4): 2.4217625
• Log P: 2.4342039
• 摩尔折射率: 102.6577 cm^3
• 极化性: 37.177876 Å^3
• 极化表面积: 88.58 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: 1.3
• LOG S: -3.12
• 极化表面积: 88.58 Å^2
• 可自由旋转的化学键: 4