N,2-dimethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 751993
• 分子式: C20H22N4O3S
• 平均质量: 398.47868
• 单一同位素质量: 398.14126158
• SMILES: n1c(noc1CN(C(=O)C(NC(=O)c1sccc1)(C)C)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)C(NC(=O)c1cccs1)(C)C)C
• InChI: InChI=1S/C20H22N4O3S/c1-13-7-5-8-14(11-13)17-21-16(27-23-17)12-24(4)19(26)20(2,3)22-18(25)15-9-6-10-28-15/h5-11H,12H2,1-4H3,(H,22,25)
• InChIKey: WULFOAFOSVVJGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.324639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4622447
• LogD (pH = 7.4): 3.4622447
• Log P: 3.4622447
• 摩尔折射率: 118.8384 cm^3
• 极化性: 40.865456 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.28
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6