3-(4-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrazine

• ChemBase编号: 515364
• 分子式: C22H24ClN5O3
• 平均质量: 441.91066
• 单一同位素质量: 441.15676733
• SMILES: c1(nc(c(o1)C)CN1CCN(c2nc(cnc2C)C)CC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1nc(oc1C)c1cc2OCOc2cc1Cl)C
• InChI: InChI=1S/C22H24ClN5O3/c1-13-10-24-14(2)21(25-13)28-6-4-27(5-7-28)11-18-15(3)31-22(26-18)16-8-19-20(9-17(16)23)30-12-29-19/h8-10H,4-7,11-12H2,1-3H3
• InChIKey: KAJKDYWWLUTQGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrazine
• IUPAC传统名: 3-(4-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrazine
• 别名: 3-(4-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-piperazinyl)-2,5-dimethylpyrazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5937693
• LogD (pH = 7.4): 2.507766
• Log P: 2.5497084
• 摩尔折射率: 127.3422 cm^3
• 极化性: 45.20713 Å^3
• 极化表面积: 76.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.84
• 极化表面积: 76.75 Å^2
• 可自由旋转的化学键: 4