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

• ChemBase编号: 708932
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: c12nc(cn1ccs2)C(NC(=O)CCc1nc(no1)c1c(C)cccc1)C
• Canonical SMILES: O=C(NC(c1cn2c(n1)scc2)C)CCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C19H19N5O2S/c1-12-5-3-4-6-14(12)18-22-17(26-23-18)8-7-16(25)20-13(2)15-11-24-9-10-27-19(24)21-15/h3-6,9-11,13H,7-8H2,1-2H3,(H,20,25)
• InChIKey: NABSVBWHPGPXRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.219642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4039812
• LogD (pH = 7.4): 3.4123266
• Log P: 3.4124346
• 摩尔折射率: 125.218 cm^3
• 极化性: 39.154034 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.54
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 6