N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 686561
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(nnc(o1)CCC(=O)NCC(CN(C)C)(C)C)c1sc(cc1)C
• Canonical SMILES: CN(CC(CNC(=O)CCc1nnc(o1)c1ccc(s1)C)(C)C)C
• InChI: InChI=1S/C17H26N4O2S/c1-12-6-7-13(24-12)16-20-19-15(23-16)9-8-14(22)18-10-17(2,3)11-21(4)5/h6-7H,8-11H2,1-5H3,(H,18,22)
• InChIKey: GUDWYZHKPHJVHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[5-(5-methyl-2-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.416649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5135559
• LogD (pH = 7.4): -0.09598975
• Log P: 1.817405
• 摩尔折射率: 107.7281 cm^3
• 极化性: 37.317448 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.27
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7