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

• ChemBase编号: 386547
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)N(Cc1nc(cs1)C)C
• Canonical SMILES: Cc1csc(n1)CN(C(=O)c1coc(n1)COc1ccccc1)C
• InChI: InChI=1S/C17H17N3O3S/c1-12-11-24-16(18-12)8-20(2)17(21)14-9-23-15(19-14)10-22-13-6-4-3-5-7-13/h3-7,9,11H,8,10H2,1-2H3
• InChIKey: UMHWJDFAAWHXRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8266045
• LogD (pH = 7.4): 1.826749
• Log P: 1.8267508
• 摩尔折射率: 89.4095 cm^3
• 极化性: 34.1296 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.7
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6