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

• ChemBase编号: 323858
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCN1)Cc1nonc1C
• InChI: InChI=1S/C14H18N4O2S/c1-9-11(17-20-16-9)8-18(2)14(19)13-6-5-12(21-13)10-4-3-7-15-10/h5-6,10,15H,3-4,7-8H2,1-2H3
• InChIKey: KOBVZCAGUWJHQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)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): -2.2966452
• LogD (pH = 7.4): -1.1539563
• Log P: 0.8666329
• 摩尔折射率: 81.1155 cm^3
• 极化性: 30.222443 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.15
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4