N-(dicyclopropylmethyl)-3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 435496
• 分子式: C18H19FN2O2
• 平均质量: 314.3540632
• 单一同位素质量: 314.14305608
• SMILES: c1(C(=O)NC(C2CC2)C2CC2)cc(no1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(c1onc(c1)Cc1ccc(cc1)F)NC(C1CC1)C1CC1
• InChI: InChI=1S/C18H19FN2O2/c19-14-7-1-11(2-8-14)9-15-10-16(23-21-15)18(22)20-17(12-3-4-12)13-5-6-13/h1-2,7-8,10,12-13,17H,3-6,9H2,(H,20,22)
• InChIKey: WTZLJVLPLIRTJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dicyclopropylmethyl)-3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-(dicyclopropylmethyl)-3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carboxamide
• 别名: N-(dicyclopropylmethyl)-3-(4-fluorobenzyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.562209
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0614414
• LogD (pH = 7.4): 3.0614157
• Log P: 3.0614421
• 摩尔折射率: 84.4366 cm^3
• 极化性: 31.641256 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.43
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6