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

• ChemBase编号: 353869
• 分子式: C19H18ClFN2O2
• 平均质量: 360.8098232
• 单一同位素质量: 360.10408373
• SMILES: C1(C(=O)NC(c2c(Cl)cccc2)C)ON=C(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1=NOC(C1)C(=O)NC(c1ccccc1Cl)C
• InChI: InChI=1S/C19H18ClFN2O2/c1-12(16-7-2-3-8-17(16)20)22-19(24)18-11-15(23-25-18)10-13-5-4-6-14(21)9-13/h2-9,12,18H,10-11H2,1H3,(H,22,24)
• InChIKey: CTICDDQZLMTUHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.120838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.259728
• LogD (pH = 7.4): 4.260848
• Log P: 4.2608695
• 摩尔折射率: 93.9624 cm^3
• 极化性: 36.265846 Å^3
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.8
• LOG S: -4.93
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 5