1-(2-chlorophenyl)-4-{3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperazine

• ChemBase编号: 360543
• 分子式: C22H24ClN3O3
• 平均质量: 413.89726
• 单一同位素质量: 413.15061932
• SMILES: C1(C(=O)N2CCN(c3c(Cl)cccc3)CC2)ON=C(C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1=NOC(C1)C(=O)N1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C22H24ClN3O3/c1-28-18-6-4-5-16(14-18)13-17-15-21(29-24-17)22(27)26-11-9-25(10-12-26)20-8-3-2-7-19(20)23/h2-8,14,21H,9-13,15H2,1H3
• InChIKey: LQDYCMNVFAWIBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-4-{3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperazine
• IUPAC传统名: 1-(2-chlorophenyl)-4-{3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperazine
• 别名: 1-(2-chlorophenyl)-4-{[3-(3-methoxybenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}piperazine

理论计算性质

JChem

• Acid pKa: 15.359511
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7791524
• LogD (pH = 7.4): 3.7813363
• Log P: 3.7813642
• 摩尔折射率: 112.6231 cm^3
• 极化性: 43.20728 Å^3
• 极化表面积: 54.37 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: 4
• 质子供体: 0
• Log P: 4.36
• LOG S: -4.0
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 4