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

• ChemBase编号: 535190
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: n1nc(oc1CCC(=O)NCc1nc(sc1)C)CCCCc1ccccc1
• Canonical SMILES: O=C(NCc1csc(n1)C)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C20H24N4O2S/c1-15-22-17(14-27-15)13-21-18(25)11-12-20-24-23-19(26-20)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,14H,5-6,9-13H2,1H3,(H,21,25)
• InChIKey: UKVZBFLNNGHIDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.425911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1972651
• LogD (pH = 7.4): 2.198247
• Log P: 2.1982596
• 摩尔折射率: 105.7416 cm^3
• 极化性: 39.968075 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -5.71
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 10