2-(4-{3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperazin-1-yl)-1,3-benzoxazole

• ChemBase编号: 329341
• 分子式: C22H21FN4O3
• 平均质量: 408.4255432
• 单一同位素质量: 408.15976877
• SMILES: c1(nc2c(o1)cccc2)N1CCN(C(=O)C2ON=C(C2)Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CC1=NOC(C1)C(=O)N1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C22H21FN4O3/c23-16-5-3-4-15(12-16)13-17-14-20(30-25-17)21(28)26-8-10-27(11-9-26)22-24-18-6-1-2-7-19(18)29-22/h1-7,12,20H,8-11,13-14H2
• InChIKey: GBBSXPXIUBIHKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperazin-1-yl)-1,3-benzoxazole
• IUPAC传统名: 2-(4-{3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperazin-1-yl)-1,3-benzoxazole
• 别名: 2-(4-{[3-(3-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-1-piperazinyl)-1,3-benzoxazole

理论计算性质

Provided by Chembridge

• Log P: 3.52
• LOG S: -3.98
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 107.7099 cm^3
• 极化性: 41.973484 Å^3
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.359477
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5069792
• LogD (pH = 7.4): 3.5085423
• Log P: 3.5085623