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

• ChemBase编号: 704449
• 分子式: C23H22ClN3O2
• 平均质量: 407.89268
• 单一同位素质量: 407.14005464
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN1CCC(c2nc3c(o2)cccc3)CC1
• Canonical SMILES: Clc1ccc(cc1)c1oc(c(n1)CN1CCC(CC1)c1nc2c(o1)cccc2)C
• InChI: InChI=1S/C23H22ClN3O2/c1-15-20(26-22(28-15)16-6-8-18(24)9-7-16)14-27-12-10-17(11-13-27)23-25-19-4-2-3-5-21(19)29-23/h2-9,17H,10-14H2,1H3
• InChIKey: PUVCOROARQLORY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2567186
• LogD (pH = 7.4): 3.9806807
• Log P: 4.505769
• 摩尔折射率: 122.746 cm^3
• 极化性: 45.072647 Å^3
• 极化表面积: 55.3 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: 5
• 质子供体: 0
• Log P: 4.35
• LOG S: -5.75
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 4