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

• ChemBase编号: 334549
• 分子式: C20H21FN2O2
• 平均质量: 340.3913432
• 单一同位素质量: 340.15870614
• SMILES: N1=C(CC(O1)CNC(=O)CCc1ccccc1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CCc1ccccc1)NCC1ON=C(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H21FN2O2/c21-17-8-4-7-16(11-17)12-18-13-19(25-23-18)14-22-20(24)10-9-15-5-2-1-3-6-15/h1-8,11,19H,9-10,12-14H2,(H,22,24)
• InChIKey: DSEQTKCHEKTUCE-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)-3-phenylpropanamide
• IUPAC传统名: N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-3-phenylpropanamide
• 别名: N-{[3-(3-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.005941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7659864
• LogD (pH = 7.4): 3.7695959
• Log P: 3.769642
• 摩尔折射率: 93.9641 cm^3
• 极化性: 36.20678 Å^3
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.96
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 7