2-(ethylamino)-4-methyl-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 593709
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: c1(c(nc(s1)NCC)C)C(=O)NCc1cc(no1)C(C)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)NCc1onc(c1)C(C)C)C
• InChI: InChI=1S/C14H20N4O2S/c1-5-15-14-17-9(4)12(21-14)13(19)16-7-10-6-11(8(2)3)18-20-10/h6,8H,5,7H2,1-4H3,(H,15,17)(H,16,19)
• InChIKey: MWPRDDPXPQPKGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-4-methyl-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
• 别名: 2-(ethylamino)-N-[(3-isopropylisoxazol-5-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.054762
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8677206
• LogD (pH = 7.4): 1.86791
• Log P: 1.8679125
• 摩尔折射率: 83.7578 cm^3
• 极化性: 30.473358 Å^3
• 极化表面积: 80.05 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: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.73
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6