N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-2-(2,4-dichlorophenoxy)-N-methylacetamide

• ChemBase编号: 467957
• 分子式: C16H16Cl2N2O3
• 平均质量: 355.21584
• 单一同位素质量: 354.05379774
• SMILES: c1(cc(no1)CN(C(=O)COc1c(cc(cc1)Cl)Cl)C)C1CC1
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N(Cc1noc(c1)C1CC1)C
• InChI: InChI=1S/C16H16Cl2N2O3/c1-20(8-12-7-15(23-19-12)10-2-3-10)16(21)9-22-14-5-4-11(17)6-13(14)18/h4-7,10H,2-3,8-9H2,1H3
• InChIKey: FGRFEHAGJQQBTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.556599
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9358768
• LogD (pH = 7.4): 2.9358778
• Log P: 2.9358778
• 摩尔折射率: 87.7065 cm^3
• 极化性: 33.740826 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: 2.6
• LOG S: -4.01
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6