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

• ChemBase编号: 577368
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CCN(CC2OCCC2)CC1
• Canonical SMILES: Clc1cccc(c1)c1oc(c(n1)CN1CCN(CC1)CC1CCCO1)C
• InChI: InChI=1S/C20H26ClN3O2/c1-15-19(22-20(26-15)16-4-2-5-17(21)12-16)14-24-9-7-23(8-10-24)13-18-6-3-11-25-18/h2,4-5,12,18H,3,6-11,13-14H2,1H3
• InChIKey: OJINTFKKUWDFLP-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-(oxolan-2-ylmethyl)piperazine
• IUPAC传统名: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(oxolan-2-ylmethyl)piperazine
• 别名: 1-{[2-(3-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): 0.7668202
• LogD (pH = 7.4): 2.4948657
• Log P: 3.0320907
• 摩尔折射率: 114.1488 cm^3
• 极化性: 40.91304 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: 2.33
• LOG S: -2.92
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5