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

• ChemBase编号: 340679
• 分子式: C16H15FN4O3
• 平均质量: 330.3137032
• 单一同位素质量: 330.11281858
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)N(Cc1n[nH]cc1)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1F)N(Cc1cc[nH]n1)C
• InChI: InChI=1S/C16H15FN4O3/c1-21(8-11-6-7-18-20-11)16(22)13-9-24-15(19-13)10-23-14-5-3-2-4-12(14)17/h2-7,9H,8,10H2,1H3,(H,18,20)
• InChIKey: UTTNKINBSPEKQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenoxymethyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-fluorophenoxymethyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-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): 1.4917209
• LogD (pH = 7.4): 1.4917784
• Log P: 1.4917792
• 摩尔折射率: 83.6642 cm^3
• 极化性: 31.134157 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: -0.49
• LOG S: -2.49
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6