N-methyl-3-(2-phenylethyl)-N-(1,3-thiazol-2-ylmethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 415234
• 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)C)onc(c1)CCc1ccccc1
• Canonical SMILES: CN(C(=O)c1onc(c1)CCc1ccccc1)Cc1nccs1
• InChI: InChI=1S/C17H17N3O2S/c1-20(12-16-18-9-10-23-16)17(21)15-11-14(19-22-15)8-7-13-5-3-2-4-6-13/h2-6,9-11H,7-8,12H2,1H3
• InChIKey: FCCHQYDMJSEGPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-phenylethyl)-N-(1,3-thiazol-2-ylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-methyl-3-(2-phenylethyl)-N-(1,3-thiazol-2-ylmethyl)-1,2-oxazole-5-carboxamide
• 别名: N-methyl-3-(2-phenylethyl)-N-(1,3-thiazol-2-ylmethyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4223013
• LogD (pH = 7.4): 2.4224932
• Log P: 2.4224958
• 摩尔折射率: 89.3117 cm^3
• 极化性: 33.356976 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.79
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6