N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-[(3-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 363315
• 分子式: C22H20F2N4O2
• 平均质量: 410.4166064
• 单一同位素质量: 410.15543234
• SMILES: n1(ncc(c1)CN(C(=O)C1ON=C(C1)Cc1cc(F)ccc1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)C1ON=C(C1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C22H20F2N4O2/c1-27(13-16-12-25-28(14-16)20-7-5-17(23)6-8-20)22(29)21-11-19(26-30-21)10-15-3-2-4-18(24)9-15/h2-9,12,14,21H,10-11,13H2,1H3
• InChIKey: SYXINZKAXRZQME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-[(3-fluorophenyl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(3-fluorophenyl)methyl]-N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(3-fluorobenzyl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.369022
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6909459
• LogD (pH = 7.4): 3.6924276
• Log P: 3.6924465
• 摩尔折射率: 108.2136 cm^3
• 极化性: 41.137333 Å^3
• 极化表面积: 59.72 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: 0
• Log P: 4.6
• LOG S: -5.09
• 极化表面积: 59.72 Å^2
• 可自由旋转的化学键: 6