N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-3-(prop-2-en-1-yloxy)benzamide

• ChemBase编号: 325811
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: N1=C(CC(O1)CNC(=O)c1cc(OCC=C)ccc1)Cc1cc(F)ccc1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)NCC1ON=C(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H21FN2O3/c1-2-9-26-19-8-4-6-16(12-19)21(25)23-14-20-13-18(24-27-20)11-15-5-3-7-17(22)10-15/h2-8,10,12,20H,1,9,11,13-14H2,(H,23,25)
• InChIKey: XDEBLGZSBYVMDE-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-(prop-2-en-1-yloxy)benzamide
• IUPAC传统名: N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-3-(prop-2-en-1-yloxy)benzamide
• 别名: 3-(allyloxy)-N-{[3-(3-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.563529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9170256
• LogD (pH = 7.4): 3.9184682
• Log P: 3.9184866
• 摩尔折射率: 100.9376 cm^3
• 极化性: 38.27919 Å^3
• 极化表面积: 59.92 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: 4
• 质子供体: 1
• Log P: 3.97
• LOG S: -5.78
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 8