1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperazine

• ChemBase编号: 666746
• 分子式: C23H24FN3O4
• 平均质量: 425.4527632
• 单一同位素质量: 425.17508448
• SMILES: C1(C(=O)N2CCN(Cc3cc4c(OCO4)cc3)CC2)ON=C(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1=NOC(C1)C(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H24FN3O4/c24-18-3-1-2-16(10-18)11-19-13-22(31-25-19)23(28)27-8-6-26(7-9-27)14-17-4-5-20-21(12-17)30-15-29-20/h1-5,10,12,22H,6-9,11,13-15H2
• InChIKey: DYQVVHAFWFBLDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperazine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperazine
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-{[3-(3-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}piperazine

理论计算性质

JChem

• Acid pKa: 15.35974
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2087903
• LogD (pH = 7.4): 2.9113958
• Log P: 2.9342792
• 摩尔折射率: 111.4525 cm^3
• 极化性: 43.195995 Å^3
• 极化表面积: 63.6 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: 0
• Log P: 4.61
• LOG S: -1.62
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 5