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

• ChemBase编号: 579373
• 分子式: C22H21FN4O2
• 平均质量: 392.4261432
• 单一同位素质量: 392.16485415
• SMILES: c1(cn(nc1)c1ccccc1)C(NC(=O)C1ON=C(C1)Cc1cc(F)ccc1)C
• Canonical SMILES: Fc1cccc(c1)CC1=NOC(C1)C(=O)NC(c1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C22H21FN4O2/c1-15(17-13-24-27(14-17)20-8-3-2-4-9-20)25-22(28)21-12-19(26-29-21)11-16-6-5-7-18(23)10-16/h2-10,13-15,21H,11-12H2,1H3,(H,25,28)
• InChIKey: VXYNPNJUJFCSSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.69713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7410395
• LogD (pH = 7.4): 3.7426214
• Log P: 3.7426436
• 摩尔折射率: 107.5193 cm^3
• 极化性: 41.43978 Å^3
• 极化表面积: 68.51 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: 4.14
• LOG S: -5.86
• 极化表面积: 68.51 Å^2
• 可自由旋转的化学键: 6