2-(ethylamino)-N,4-dimethyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 609826
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ccncc2)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N(Cc1onc(n1)c1ccncc1)C)C
• InChI: InChI=1S/C16H18N6O2S/c1-4-18-16-19-10(2)13(25-16)15(23)22(3)9-12-20-14(21-24-12)11-5-7-17-8-6-11/h5-8H,4,9H2,1-3H3,(H,18,19)
• InChIKey: FQTAFAZBUDGTBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N,4-dimethyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N,4-dimethyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: 2-(ethylamino)-N,4-dimethyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.338492
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6082656
• LogD (pH = 7.4): 1.6089879
• Log P: 1.6089971
• 摩尔折射率: 106.7394 cm^3
• 极化性: 35.37383 Å^3
• 极化表面积: 97.04 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: 6
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.44
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6