N-(propan-2-yl)-2-(4-{3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanoyl}piperazin-1-yl)acetamide

• ChemBase编号: 619626
• 分子式: C18H25N5O3S
• 平均质量: 391.4878
• 单一同位素质量: 391.16781069
• SMILES: c1(nnc(o1)CCC(=O)N1CCN(CC(=O)NC(C)C)CC1)c1cscc1
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)C(=O)CCc1nnc(o1)c1cscc1)C
• InChI: InChI=1S/C18H25N5O3S/c1-13(2)19-15(24)11-22-6-8-23(9-7-22)17(25)4-3-16-20-21-18(26-16)14-5-10-27-12-14/h5,10,12-13H,3-4,6-9,11H2,1-2H3,(H,19,24)
• InChIKey: BEOSQZLPNMKVQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.348768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.53978455
• LogD (pH = 7.4): -0.1448392
• Log P: -0.13654594
• 摩尔折射率: 114.1616 cm^3
• 极化性: 39.76264 Å^3
• 极化表面积: 91.57 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: 6
• 质子供体: 1
• Log P: 0.07
• LOG S: -2.45
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6