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

• ChemBase编号: 486345
• 分子式: C16H15FN4O3
• 平均质量: 330.3137032
• 单一同位素质量: 330.11281858
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N(Cc1n[nH]cc1)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N(Cc1n[nH]cc1)C
• InChI: InChI=1S/C16H15FN4O3/c1-21(8-12-5-6-18-20-12)16(22)14-9-24-15(19-14)10-23-13-4-2-3-11(17)7-13/h2-7,9H,8,10H2,1H3,(H,18,20)
• InChIKey: VPHQNPHFSDYOKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-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: 31.133839 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: -0.39
• LOG S: -2.58
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6