3-(3-fluorophenyl)-4-{5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperazin-2-one

• ChemBase编号: 455575
• 分子式: C24H19FN4O4
• 平均质量: 446.4304632
• 单一同位素质量: 446.13903333
• SMILES: N1(C(=O)c2noc(c2)COc2cc3c(nccc3)cc2)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1C(=O)NCCN1C(=O)c1noc(c1)COc1ccc2c(c1)cccn2
• InChI: InChI=1S/C24H19FN4O4/c25-17-5-1-3-16(11-17)22-23(30)27-9-10-29(22)24(31)21-13-19(33-28-21)14-32-18-6-7-20-15(12-18)4-2-8-26-20/h1-8,11-13,22H,9-10,14H2,(H,27,30)
• InChIKey: GMZMKERCJOZNQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-{5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-4-{5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperazin-2-one
• 别名: 3-(3-fluorophenyl)-4-({5-[(6-quinolinyloxy)methyl]-3-isoxazolyl}carbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.399169
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4160368
• LogD (pH = 7.4): 2.4677064
• Log P: 2.4684148
• 摩尔折射率: 116.2832 cm^3
• 极化性: 45.002205 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.91
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5