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

• ChemBase编号: 755080
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)c1nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)c1coc(n1)COc1cccc(c1)F)C
• InChI: InChI=1S/C19H21FN4O3/c1-4-24-13(3)16(12(2)23-24)9-21-19(25)17-10-27-18(22-17)11-26-15-7-5-6-14(20)8-15/h5-8,10H,4,9,11H2,1-3H3,(H,21,25)
• InChIKey: KTTXJZDIGGVJFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.104192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9961017
• LogD (pH = 7.4): 1.9980146
• Log P: 1.9980468
• 摩尔折射率: 108.9955 cm^3
• 极化性: 36.382435 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.65
• LOG S: -5.38
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6