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

• ChemBase编号: 409977
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: c1(nc(c(o1)C)CN1CCN(CC2OCCC2)CC1)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)CC1CCCO1)c1ccccc1Cl
• InChI: InChI=1S/C20H26ClN3O2/c1-15-19(22-20(26-15)17-6-2-3-7-18(17)21)14-24-10-8-23(9-11-24)13-16-5-4-12-25-16/h2-3,6-7,16H,4-5,8-14H2,1H3
• InChIKey: SJBXJNQXIHXILZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7723148
• LogD (pH = 7.4): 2.4990113
• Log P: 3.0320907
• 摩尔折射率: 114.1488 cm^3
• 极化性: 40.930767 Å^3
• 极化表面积: 41.74 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: 1.7
• LOG S: -2.38
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5