N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-5-(1-methylpyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 626121
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: n1c(noc1CNC(=O)c1sc(cc1)C1N(CCC1)C)COC
• Canonical SMILES: COCc1noc(n1)CNC(=O)c1ccc(s1)C1CCCN1C
• InChI: InChI=1S/C15H20N4O3S/c1-19-7-3-4-10(19)11-5-6-12(23-11)15(20)16-8-14-17-13(9-21-2)18-22-14/h5-6,10H,3-4,7-9H2,1-2H3,(H,16,20)
• InChIKey: FXSKIEAZHZBWIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.494761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0982138
• LogD (pH = 7.4): 0.6835315
• Log P: 1.4340118
• 摩尔折射率: 88.0945 cm^3
• 极化性: 32.85625 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 0.26
• LOG S: -3.18
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6