N-benzyl-5-(2-chloro-4-fluorophenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 826972
• 分子式: C19H16ClFN2O3
• 平均质量: 374.7933432
• 单一同位素质量: 374.08334828
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C19H16ClFN2O3/c1-23(11-13-5-3-2-4-6-13)19(24)17-10-15(26-22-17)12-25-18-8-7-14(21)9-16(18)20/h2-10H,11-12H2,1H3
• InChIKey: AHCZACLTKNVUOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-(2-chloro-4-fluorophenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-benzyl-5-(2-chloro-4-fluorophenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-benzyl-5-[(2-chloro-4-fluorophenoxy)methyl]-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9796567
• LogD (pH = 7.4): 3.9796567
• Log P: 3.9796567
• 摩尔折射率: 96.5869 cm^3
• 极化性: 36.17224 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: 3.79
• LOG S: -5.03
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6