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

• ChemBase编号: 580935
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(nc(sc1)CCC)C(=O)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CCCc1scc(n1)C(=O)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C17H18N4O2S/c1-3-5-16-19-15(11-24-16)17(22)21(2)10-13-8-14(20-23-13)12-6-4-7-18-9-12/h4,6-9,11H,3,5,10H2,1-2H3
• InChIKey: OPHZEMFMWRPHJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3924568
• LogD (pH = 7.4): 2.4082673
• Log P: 2.4084735
• 摩尔折射率: 91.9742 cm^3
• 极化性: 35.719467 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 0.33
• LOG S: -3.29
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6