N-benzyl-3,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)-1,2-oxazole-4-carboxamide

• ChemBase编号: 377293
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: c1(C(=O)N(Cc2nccs2)Cc2ccccc2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C(=O)N(Cc1nccs1)Cc1ccccc1)C
• InChI: InChI=1S/C17H17N3O2S/c1-12-16(13(2)22-19-12)17(21)20(11-15-18-8-9-23-15)10-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3
• InChIKey: KBDYTWOIWONOKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-benzyl-3,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)-1,2-oxazole-4-carboxamide
• 别名: N-benzyl-3,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)isoxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.147418
• LogD (pH = 7.4): 2.147618
• Log P: 2.1476207
• 摩尔折射率: 89.8736 cm^3
• 极化性: 33.350693 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: 2.4
• LOG S: -3.64
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5