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

• ChemBase编号: 381045
• 分子式: C19H18F2N2O2
• 平均质量: 344.3552264
• 单一同位素质量: 344.13363427
• SMILES: C1(ON=C(C1)Cc1ccc(F)cc1)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: Fc1ccc(cc1)CC1=NOC(C1)C(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C19H18F2N2O2/c20-15-6-4-14(5-7-15)11-17-12-18(25-23-17)19(24)22-9-8-13-2-1-3-16(21)10-13/h1-7,10,18H,8-9,11-12H2,(H,22,24)
• InChIKey: GHFOEXNKAWUWJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.753338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6705298
• LogD (pH = 7.4): 3.6715994
• Log P: 3.6716132
• 摩尔折射率: 89.7102 cm^3
• 极化性: 34.07577 Å^3
• 极化表面积: 50.69 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: 4.25
• LOG S: -4.79
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 6