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

• ChemBase编号: 853730
• 分子式: C18H15ClFN3O3
• 平均质量: 375.7814032
• 单一同位素质量: 375.07859726
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)N(Cc1ncccc1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N(Cc1ccccn1)C
• InChI: InChI=1S/C18H15ClFN3O3/c1-23(10-13-4-2-3-7-21-13)18(24)16-9-14(26-22-16)11-25-17-6-5-12(20)8-15(17)19/h2-9H,10-11H2,1H3
• InChIKey: LNFPTAQEHGYILD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8257704
• LogD (pH = 7.4): 2.8432286
• Log P: 2.843456
• 摩尔折射率: 93.9078 cm^3
• 极化性: 35.323723 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -4.6
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6