N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 651450
• 分子式: C18H24N4O4S
• 平均质量: 392.47256
• 单一同位素质量: 392.15182627
• SMILES: N1(C(=O)C(C)C)C(c2sc(C(=O)NCCOc3nonc3C)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)NCCOc1nonc1C)C(C)C
• InChI: InChI=1S/C18H24N4O4S/c1-11(2)18(24)22-9-4-5-13(22)14-6-7-15(27-14)16(23)19-8-10-25-17-12(3)20-26-21-17/h6-7,11,13H,4-5,8-10H2,1-3H3,(H,19,23)
• InChIKey: OCSWNPZTMKJQLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: 5-(1-isobutyryl-2-pyrrolidinyl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.919713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9289831
• LogD (pH = 7.4): 1.9289832
• Log P: 1.9289833
• 摩尔折射率: 101.7614 cm^3
• 极化性: 38.02136 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.75
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7