2-(2-chloro-4-fluorophenoxymethyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 787084
• 分子式: C16H14ClFN4O3
• 平均质量: 364.7587632
• 单一同位素质量: 364.07384623
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N(Cc1n[nH]cc1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)N(Cc1n[nH]cc1)C
• InChI: InChI=1S/C16H14ClFN4O3/c1-22(7-11-4-5-19-21-11)16(23)13-8-25-15(20-13)9-24-14-3-2-10(18)6-12(14)17/h2-6,8H,7,9H2,1H3,(H,19,21)
• InChIKey: ATUZWNAAOMOCON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.185395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0957656
• LogD (pH = 7.4): 2.095823
• Log P: 2.0958238
• 摩尔折射率: 88.469 cm^3
• 极化性: 33.105335 Å^3
• 极化表面积: 84.25 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: 1
• Log P: -0.26
• LOG S: -2.94
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6