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

• ChemBase编号: 673133
• 分子式: C19H19N3O4S
• 平均质量: 385.43686
• 单一同位素质量: 385.1096271
• SMILES: c1(C(=O)N2C(c3sc(C(=O)NCc4cocc4)cc3)CCC2)ncoc1C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1ncoc1C)NCc1ccoc1
• InChI: InChI=1S/C19H19N3O4S/c1-12-17(21-11-26-12)19(24)22-7-2-3-14(22)15-4-5-16(27-15)18(23)20-9-13-6-8-25-10-13/h4-6,8,10-11,14H,2-3,7,9H2,1H3,(H,20,23)
• InChIKey: GPWNLEGWOGMVTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.814031
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9729347
• LogD (pH = 7.4): 1.9729346
• Log P: 1.9729347
• 摩尔折射率: 100.0158 cm^3
• 极化性: 37.077663 Å^3
• 极化表面积: 88.58 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.46
• 极化表面积: 88.58 Å^2
• 可自由旋转的化学键: 5