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

• ChemBase编号: 622889
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(C(=O)c1ccc(s1)C1CCCN1)Cc1noc(n1)C
• InChI: InChI=1S/C15H20N4O2S/c1-3-19(9-14-17-10(2)21-18-14)15(20)13-7-6-12(22-13)11-5-4-8-16-11/h6-7,11,16H,3-5,8-9H2,1-2H3
• InChIKey: VHLCHECNFWVHCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-ethyl-N-[(5-methyl-1,2,4-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): -1.4253193
• LogD (pH = 7.4): -0.18524887
• Log P: 1.8409967
• 摩尔折射率: 85.9917 cm^3
• 极化性: 32.047794 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: 0.74
• LOG S: -2.17
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5