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

• ChemBase编号: 447862
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: n1c(noc1C(C)C)CN(C(=O)CCc1sccc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)CCc1cccs1
• InChI: InChI=1S/C14H19N3O2S/c1-10(2)14-15-12(16-19-14)9-17(3)13(18)7-6-11-5-4-8-20-11/h4-5,8,10H,6-7,9H2,1-3H3
• InChIKey: SJJJPMTYUXFMOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-(thiophen-2-yl)propanamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-(thiophen-2-yl)propanamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-(2-thienyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0401654
• LogD (pH = 7.4): 3.0401654
• Log P: 3.0401654
• 摩尔折射率: 79.0076 cm^3
• 极化性: 29.593744 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.82
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6