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

• ChemBase编号: 847685
• 分子式: C20H22ClN3OS
• 平均质量: 387.92618
• 单一同位素质量: 387.11721102
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1CCN(c2cc(Cl)ccc2)CC1)C
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1nc(oc1C)c1ccc(s1)C
• InChI: InChI=1S/C20H22ClN3OS/c1-14-6-7-19(26-14)20-22-18(15(2)25-20)13-23-8-10-24(11-9-23)17-5-3-4-16(21)12-17/h3-7,12H,8-11,13H2,1-2H3
• InChIKey: PEEZHCZNRWSORF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7541766
• LogD (pH = 7.4): 4.857272
• Log P: 4.927631
• 摩尔折射率: 118.3388 cm^3
• 极化性: 41.383827 Å^3
• 极化表面积: 32.51 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: 3
• 质子供体: 0
• Log P: 4.82
• LOG S: -5.42
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4