1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

• ChemBase编号: 493166
• 分子式: C20H23ClN4OS
• 平均质量: 402.94082
• 单一同位素质量: 402.12811006
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Clc1cccc(c1)c1oc(c(n1)CN1CCN(CC1)Cc1csc(n1)C)C
• InChI: InChI=1S/C20H23ClN4OS/c1-14-19(23-20(26-14)16-4-3-5-17(21)10-16)12-25-8-6-24(7-9-25)11-18-13-27-15(2)22-18/h3-5,10,13H,6-9,11-12H2,1-2H3
• InChIKey: COYAGUJZKLFIOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• 别名: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9269423
• LogD (pH = 7.4): 3.113094
• Log P: 3.2013042
• 摩尔折射率: 119.6336 cm^3
• 极化性: 42.714165 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 3.97
• LOG S: -3.02
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5