N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 662844
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: n1c(noc1CCNC(=O)CCc1c(ncs1)C)Cc1ccccc1
• Canonical SMILES: O=C(CCc1scnc1C)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H20N4O2S/c1-13-15(25-12-20-13)7-8-17(23)19-10-9-18-21-16(22-24-18)11-14-5-3-2-4-6-14/h2-6,12H,7-11H2,1H3,(H,19,23)
• InChIKey: MGJCMOLDNCVYCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.862246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.633005
• LogD (pH = 7.4): 2.6333797
• Log P: 2.6333845
• 摩尔折射率: 97.0249 cm^3
• 极化性: 36.368805 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.99
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 8