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

• ChemBase编号: 857676
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1noc(c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1onc(c1)CNC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C19H21N3O3S/c1-11(2)19-21-12(3)17(26-19)18(23)20-10-14-9-16(25-22-14)13-6-5-7-15(8-13)24-4/h5-9,11H,10H2,1-4H3,(H,20,23)
• InChIKey: XBUNLROGQQMSMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.603865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9167392
• LogD (pH = 7.4): 2.916796
• Log P: 2.916797
• 摩尔折射率: 100.2685 cm^3
• 极化性: 39.05312 Å^3
• 极化表面积: 77.25 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: 2.7
• LOG S: -4.21
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6