N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 497262
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: n1c(onc1CC)CN(C(=O)C(NC(=O)c1sccc1)(C)C)CC
• Canonical SMILES: CCN(C(=O)C(NC(=O)c1cccs1)(C)C)Cc1onc(n1)CC
• InChI: InChI=1S/C16H22N4O3S/c1-5-12-17-13(23-19-12)10-20(6-2)15(22)16(3,4)18-14(21)11-8-7-9-24-11/h7-9H,5-6,10H2,1-4H3,(H,18,21)
• InChIKey: MRXBNXAAEHIDHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• 别名: N-(2-{ethyl[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]amino}-1,1-dimethyl-2-oxoethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.324637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1178522
• LogD (pH = 7.4): 2.1178522
• Log P: 2.1178524
• 摩尔折射率: 92.386 cm^3
• 极化性: 34.34483 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.04
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7