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

• ChemBase编号: 554781
• 分子式: C25H27N5OS
• 平均质量: 445.57978
• 单一同位素质量: 445.19363151
• SMILES: c1(nc(on1)CN1CCN(Cc2nc(sc2)C)CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H27N5OS/c1-19-26-22(18-32-19)16-29-12-14-30(15-13-29)17-23-27-25(28-31-23)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,18,24H,12-17H2,1H3
• InChIKey: CJCVRGTVFLIDSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6919305
• LogD (pH = 7.4): 4.3859863
• Log P: 4.4084015
• 摩尔折射率: 128.3492 cm^3
• 极化性: 48.872135 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.87
• LOG S: -3.45
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 7