N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 402660
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: c12nc(sc1CCCC2NC(=O)c1noc(c1)c1ccccc1)C
• Canonical SMILES: Cc1sc2c(n1)C(CCC2)NC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C18H17N3O2S/c1-11-19-17-13(8-5-9-16(17)24-11)20-18(22)14-10-15(23-21-14)12-6-3-2-4-7-12/h2-4,6-7,10,13H,5,8-9H2,1H3,(H,20,22)
• InChIKey: FTNCNVNGJFKMHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.6810465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.22372
• LogD (pH = 7.4): 3.2263725
• Log P: 3.2264085
• 摩尔折射率: 92.0513 cm^3
• 极化性: 35.795116 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.65
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3