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

• ChemBase编号: 753769
• 分子式: C19H17ClN2O3
• 平均质量: 356.80288
• 单一同位素质量: 356.09277009
• SMILES: n1c(cc(o1)CN(C(=O)COc1ccc(Cl)cc1)C)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)OCC(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H17ClN2O3/c1-22(19(23)13-24-16-9-7-15(20)8-10-16)12-17-11-18(21-25-17)14-5-3-2-4-6-14/h2-11H,12-13H2,1H3
• InChIKey: SBMMYOGBJDZGFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.554585
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.580107
• LogD (pH = 7.4): 3.5801075
• Log P: 3.5801075
• 摩尔折射率: 95.7225 cm^3
• 极化性: 37.959812 Å^3
• 极化表面积: 55.57 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: 2.59
• LOG S: -4.01
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6