N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 458354
• 分子式: C20H21N5O3S
• 平均质量: 411.47744
• 单一同位素质量: 411.13651056
• SMILES: c12nc(cn1ccs2)CNC(=O)CCc1nnc(o1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C20H21N5O3S/c1-27-16-5-2-14(3-6-16)4-8-18-23-24-19(28-18)9-7-17(26)21-12-15-13-25-10-11-29-20(25)22-15/h2-3,5-6,10-11,13H,4,7-9,12H2,1H3,(H,21,26)
• InChIKey: YILFJEBHKOXUTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.437339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1796206
• LogD (pH = 7.4): 1.1894712
• Log P: 1.1895983
• 摩尔折射率: 120.8081 cm^3
• 极化性: 40.958084 Å^3
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.54
• LOG S: -5.05
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 8