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

• ChemBase编号: 475738
• 分子式: C21H27N5O2S
• 平均质量: 413.53638
• 单一同位素质量: 413.18854613
• SMILES: c1(n(ccn1)C)SCCNC(=O)CCc1nnc(o1)CCCCc1ccccc1
• Canonical SMILES: O=C(CCc1nnc(o1)CCCCc1ccccc1)NCCSc1nccn1C
• InChI: InChI=1S/C21H27N5O2S/c1-26-15-13-23-21(26)29-16-14-22-18(27)11-12-20-25-24-19(28-20)10-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,13,15H,5-6,9-12,14,16H2,1H3,(H,22,27)
• InChIKey: JZGXQJUQALQQAV-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-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.868353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.392525
• LogD (pH = 7.4): 2.567279
• Log P: 2.5701656
• 摩尔折射率: 116.378 cm^3
• 极化性: 43.905537 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.5
• LOG S: -6.49
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 12