N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 736577
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: n1c(onc1CN(C(=O)c1sc(cc1)C1NCCC1)C)C1CC1
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCN1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C16H20N4O2S/c1-20(9-14-18-15(22-19-14)10-4-5-10)16(21)13-7-6-12(23-13)11-3-2-8-17-11/h6-7,10-11,17H,2-5,8-9H2,1H3
• InChIKey: PCMCAWSGJUIGMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0600551
• LogD (pH = 7.4): 0.17949533
• Log P: 2.20641
• 摩尔折射率: 88.6423 cm^3
• 极化性: 33.163467 Å^3
• 极化表面积: 71.26 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: 0.66
• LOG S: -3.06
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5