N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 678090
• 分子式: C21H24N6O2S
• 平均质量: 424.51926
• 单一同位素质量: 424.16814504
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)CCc1nnc(o1)CCCCc1ccccc1
• Canonical SMILES: O=C(NCc1cn2c(n1)sc(n2)C)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C21H24N6O2S/c1-15-26-27-14-17(23-21(27)30-15)13-22-18(28)11-12-20-25-24-19(29-20)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,14H,5-6,9-13H2,1H3,(H,22,28)
• InChIKey: GJWYPLFTQXUIKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.282384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3472116
• LogD (pH = 7.4): 2.3488965
• Log P: 2.3489182
• 摩尔折射率: 136.0843 cm^3
• 极化性: 42.992245 Å^3
• 极化表面积: 98.21 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: 7
• 质子供体: 1
• Log P: 1.94
• LOG S: -6.18
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 10