4-(4-chlorophenyl)-N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)butanamide

• ChemBase编号: 527264
• 分子式: C21H22ClFN2O2
• 平均质量: 388.8629832
• 单一同位素质量: 388.13538385
• SMILES: N1=C(CC(O1)CNC(=O)CCCc1ccc(Cl)cc1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(NCC1ON=C(C1)Cc1cccc(c1)F)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C21H22ClFN2O2/c22-17-9-7-15(8-10-17)3-2-6-21(26)24-14-20-13-19(25-27-20)12-16-4-1-5-18(23)11-16/h1,4-5,7-11,20H,2-3,6,12-14H2,(H,24,26)
• InChIKey: MKYIJFRVAAGAOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.378572
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.815026
• LogD (pH = 7.4): 4.818215
• Log P: 4.8182554
• 摩尔折射率: 103.3699 cm^3
• 极化性: 39.93246 Å^3
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.45
• LOG S: -6.12
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 8