N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 667141
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(onc(c1)C)CN(C(=O)COc1ccc(C(=O)CC)cc1)C
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C17H20N2O4/c1-4-16(20)13-5-7-14(8-6-13)22-11-17(21)19(3)10-15-9-12(2)18-23-15/h5-9H,4,10-11H2,1-3H3
• InChIKey: WOLAGODGKNRFGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(4-propanoylphenoxy)acetamide
• 别名: N-methyl-N-[(3-methylisoxazol-5-yl)methyl]-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.377602
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3325362
• LogD (pH = 7.4): 1.3325405
• Log P: 1.3325405
• 摩尔折射率: 85.7747 cm^3
• 极化性: 32.523624 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.77
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 7