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

• ChemBase编号: 537417
• 分子式: C16H17N3O3S
• 平均质量: 331.38948
• 单一同位素质量: 331.09906242
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1cc(on1)c1occc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C16H17N3O3S/c1-9(2)16-18-10(3)14(23-16)15(20)17-8-11-7-13(22-19-11)12-5-4-6-21-12/h4-7,9H,8H2,1-3H3,(H,17,20)
• InChIKey: CHSBVBVMMJKFHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.594331
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1346576
• LogD (pH = 7.4): 2.134714
• Log P: 2.1347148
• 摩尔折射率: 86.1962 cm^3
• 极化性: 33.447323 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.54
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5