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

• ChemBase编号: 352103
• 分子式: C23H21FN2O3
• 平均质量: 392.4228432
• 单一同位素质量: 392.15362076
• SMILES: c1(oc(cc1)C)c1ccc(C(=O)NCC2ON=C(C2)Cc2ccc(F)cc2)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1=NOC(C1)CNC(=O)c1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C23H21FN2O3/c1-15-2-11-22(28-15)17-5-7-18(8-6-17)23(27)25-14-21-13-20(26-29-21)12-16-3-9-19(24)10-4-16/h2-11,21H,12-14H2,1H3,(H,25,27)
• InChIKey: KJOLPSOORHZXTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.584616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.248994
• LogD (pH = 7.4): 4.251904
• Log P: 4.2519417
• 摩尔折射率: 107.9885 cm^3
• 极化性: 41.88072 Å^3
• 极化表面积: 63.83 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: 4
• 质子供体: 1
• Log P: 4.77
• LOG S: -7.05
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 6