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

• ChemBase编号: 612333
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1(c(sc(c1C)C)n1cccc1)C(=O)N(Cc1nc(no1)C)C
• Canonical SMILES: Cc1noc(n1)CN(C(=O)c1c(sc(c1C)C)n1cccc1)C
• InChI: InChI=1S/C16H18N4O2S/c1-10-11(2)23-16(20-7-5-6-8-20)14(10)15(21)19(4)9-13-17-12(3)18-22-13/h5-8H,9H2,1-4H3
• InChIKey: QHXYCYMTYQASSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4,5-trimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(1H-pyrrol-1-yl)thiophene-3-carboxamide
• IUPAC传统名: N,4,5-trimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(pyrrol-1-yl)thiophene-3-carboxamide
• 别名: N,4,5-trimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(1H-pyrrol-1-yl)thiophene-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2699637
• LogD (pH = 7.4): 3.2699637
• Log P: 3.2699637
• 摩尔折射率: 100.2255 cm^3
• 极化性: 32.867252 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.34
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4