5-(2,4-difluorophenoxymethyl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 324578
• 分子式: C19H20F2N4O3
• 平均质量: 390.3839064
• 单一同位素质量: 390.15034696
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)c1noc(c1)COc1ccc(cc1F)F)C
• InChI: InChI=1S/C19H20F2N4O3/c1-3-4-13-8-14(23-22-13)10-25(2)19(26)17-9-15(28-24-17)11-27-18-6-5-12(20)7-16(18)21/h5-9H,3-4,10-11H2,1-2H3,(H,22,23)
• InChIKey: XZWZDFRXCLACRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 14.399917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.070481
• LogD (pH = 7.4): 3.0706203
• Log P: 3.0706222
• 摩尔折射率: 99.4384 cm^3
• 极化性: 36.30523 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -5.79
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6