N-methyl-2-(3-methyl-1,2-oxazol-5-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 705938
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: n1c(cc(o1)CN(C(=O)Cc1onc(c1)C)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccc1)C)Cc1onc(c1)C
• InChI: InChI=1S/C17H17N3O3/c1-12-8-14(22-18-12)10-17(21)20(2)11-15-9-16(19-23-15)13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3
• InChIKey: XSQPDMHRNYNLIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-methyl-1,2-oxazol-5-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(3-methyl-1,2-oxazol-5-yl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: N-methyl-2-(3-methylisoxazol-5-yl)-N-[(3-phenylisoxazol-5-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7094104
• LogD (pH = 7.4): 1.7094156
• Log P: 1.7094157
• 摩尔折射率: 85.5885 cm^3
• 极化性: 33.17093 Å^3
• 极化表面积: 72.37 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: 5
• 质子供体: 0
• Log P: 0.56
• LOG S: -1.95
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5