N-(1-hydroxy-2-methylpropan-2-yl)-5-{1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 574147
• 分子式: C18H24N4O4S
• 平均质量: 392.47256
• 单一同位素质量: 392.15182627
• SMILES: N1(C(=O)Cc2nonc2C)C(c2sc(C(=O)NC(CO)(C)C)cc2)CCC1
• Canonical SMILES: OCC(NC(=O)c1ccc(s1)C1CCCN1C(=O)Cc1nonc1C)(C)C
• InChI: InChI=1S/C18H24N4O4S/c1-11-12(21-26-20-11)9-16(24)22-8-4-5-13(22)14-6-7-15(27-14)17(25)19-18(2,3)10-23/h6-7,13,23H,4-5,8-10H2,1-3H3,(H,19,25)
• InChIKey: DTEQSMQBIGCYSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-2-methylpropan-2-yl)-5-{1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-5-{1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-(2-hydroxy-1,1-dimethylethyl)-5-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.061032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.67419386
• LogD (pH = 7.4): 0.6741938
• Log P: 0.67419386
• 摩尔折射率: 101.3935 cm^3
• 极化性: 37.963978 Å^3
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.68
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 6