1-(2-fluorophenyl)-4-{[4-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,3-oxazol-2-yl]methyl}piperazine

• ChemBase编号: 713205
• 分子式: C22H27FN4O2
• 平均质量: 398.4737832
• 单一同位素质量: 398.21180434
• SMILES: c1(C(=O)N2C(C=CC2)CCC)nc(oc1)CN1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CCCC1C=CCN1C(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C22H27FN4O2/c1-2-6-17-7-5-10-27(17)22(28)19-16-29-21(24-19)15-25-11-13-26(14-12-25)20-9-4-3-8-18(20)23/h3-5,7-9,16-17H,2,6,10-15H2,1H3
• InChIKey: OSQHRNBAOAMKCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-{[4-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,3-oxazol-2-yl]methyl}piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-{[4-(2-propyl-2,5-dihydropyrrole-1-carbonyl)-1,3-oxazol-2-yl]methyl}piperazine
• 别名: 1-(2-fluorophenyl)-4-({4-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-1,3-oxazol-2-yl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0428042
• LogD (pH = 7.4): 3.2308307
• Log P: 3.2338417
• 摩尔折射率: 111.7953 cm^3
• 极化性: 41.488045 Å^3
• 极化表面积: 52.82 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: 0
• Log P: 2.13
• LOG S: -3.92
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6