N-[(2-aminopyridin-3-yl)methyl]-2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 855695
• 分子式: C17H14ClFN4O3
• 平均质量: 376.7694632
• 单一同位素质量: 376.07384623
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NCc1c(nccc1)N
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)NCc1cccnc1N
• InChI: InChI=1S/C17H14ClFN4O3/c18-12-6-11(19)3-4-14(12)25-9-15-23-13(8-26-15)17(24)22-7-10-2-1-5-21-16(10)20/h1-6,8H,7,9H2,(H2,20,21)(H,22,24)
• InChIKey: CUGAQQJNEMRJTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.151754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.074316
• LogD (pH = 7.4): 1.9775771
• Log P: 2.034351
• 摩尔折射率: 93.2641 cm^3
• 极化性: 34.66419 Å^3
• 极化表面积: 103.27 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: 2
• Log P: 0.78
• LOG S: -2.61
• 极化表面积: 103.27 Å^2
• 可自由旋转的化学键: 6