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

• ChemBase编号: 847334
• 分子式: C22H20FN3O3
• 平均质量: 393.4109032
• 单一同位素质量: 393.14886974
• SMILES: c1(c(noc1C)c1ccccc1)C(=O)NCC1ON=C(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1=NOC(C1)CNC(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C22H20FN3O3/c1-14-20(21(26-28-14)16-7-3-2-4-8-16)22(27)24-13-19-12-18(25-29-19)11-15-6-5-9-17(23)10-15/h2-10,19H,11-13H2,1H3,(H,24,27)
• InChIKey: JALHRIOLKVMKEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.823563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.940501
• LogD (pH = 7.4): 3.9420702
• Log P: 3.9420905
• 摩尔折射率: 106.6676 cm^3
• 极化性: 41.020218 Å^3
• 极化表面积: 76.72 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: 1
• Log P: 3.35
• LOG S: -6.16
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 6