N-(1H-1,3-benzodiazol-2-ylmethyl)-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 744437
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: c1(nnc(o1)CCC(=O)NCc1nc2c([nH]1)cccc2)c1sc(cc1)C
• Canonical SMILES: O=C(NCc1nc2c([nH]1)cccc2)CCc1nnc(o1)c1ccc(s1)C
• InChI: InChI=1S/C18H17N5O2S/c1-11-6-7-14(26-11)18-23-22-17(25-18)9-8-16(24)19-10-15-20-12-4-2-3-5-13(12)21-15/h2-7H,8-10H2,1H3,(H,19,24)(H,20,21)
• InChIKey: OFTGBDOJVVLXHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.466114
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7251278
• LogD (pH = 7.4): 1.8491322
• Log P: 1.8510233
• 摩尔折射率: 108.9344 cm^3
• 极化性: 38.6402 Å^3
• 极化表面积: 96.7 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: 2
• Log P: 1.29
• LOG S: -5.1
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6