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

• ChemBase编号: 839416
• 分子式: C17H16F2N4O3
• 平均质量: 362.3307464
• 单一同位素质量: 362.11904683
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N(Cc1n[nH]c(c1)C)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C17H16F2N4O3/c1-10-5-12(21-20-10)8-23(2)17(24)15-7-13(26-22-15)9-25-16-4-3-11(18)6-14(16)19/h3-7H,8-9H2,1-2H3,(H,20,21)
• InChIKey: MYBYWSPSIKAFHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.482858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1033678
• LogD (pH = 7.4): 2.103529
• Log P: 2.1035311
• 摩尔折射率: 90.3134 cm^3
• 极化性: 32.67139 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: 1.62
• LOG S: -5.01
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6