N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 559895
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(nnc(o1)CCC(=O)NC(Cn1cncc1)C(C)(C)C)c1cscc1
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1cncc1)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C18H23N5O2S/c1-18(2,3)14(10-23-8-7-19-12-23)20-15(24)4-5-16-21-22-17(25-16)13-6-9-26-11-13/h6-9,11-12,14H,4-5,10H2,1-3H3,(H,20,24)
• InChIKey: VRRTWACVPDGXEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.025765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1821095
• LogD (pH = 7.4): 1.6464806
• Log P: 1.7135566
• 摩尔折射率: 110.9969 cm^3
• 极化性: 38.60991 Å^3
• 极化表面积: 85.84 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: 6
• 质子供体: 1
• Log P: 0.93
• LOG S: -4.55
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 8