N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 386587
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(n(ccn1)C)SCCNC(=O)CCc1nnc(o1)CCc1ccccc1
• Canonical SMILES: O=C(CCc1nnc(o1)CCc1ccccc1)NCCSc1nccn1C
• InChI: InChI=1S/C19H23N5O2S/c1-24-13-11-21-19(24)27-14-12-20-16(25)8-10-18-23-22-17(26-18)9-7-15-5-3-2-4-6-15/h2-6,11,13H,7-10,12,14H2,1H3,(H,20,25)
• InChIKey: WJMKLGUXFSRJOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.846098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5033876
• LogD (pH = 7.4): 1.6781418
• Log P: 1.6810284
• 摩尔折射率: 107.176 cm^3
• 极化性: 40.230312 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.44
• LOG S: -5.65
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 10