N-benzyl-3-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 861422
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: c1(C(=O)N(Cc2c(ncs2)C)Cc2ccccc2)onc(c1)C
• Canonical SMILES: Cc1noc(c1)C(=O)N(Cc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C17H17N3O2S/c1-12-8-15(22-19-12)17(21)20(9-14-6-4-3-5-7-14)10-16-13(2)18-11-23-16/h3-8,11H,9-10H2,1-2H3
• InChIKey: AEVRBXPDLFRVCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-benzyl-3-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,2-oxazole-5-carboxamide
• 别名: N-benzyl-3-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]isoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0584648
• LogD (pH = 7.4): 2.0587006
• Log P: 2.0587034
• 摩尔折射率: 89.65 cm^3
• 极化性: 33.34666 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.22
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5