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

• ChemBase编号: 669808
• 分子式: C23H23ClN4O
• 平均质量: 406.90792
• 单一同位素质量: 406.15603906
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Clc1ccc(cc1)c1oc(c(n1)CN1CCCC(C1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C23H23ClN4O/c1-15-21(27-23(29-15)16-8-10-18(24)11-9-16)14-28-12-4-5-17(13-28)22-25-19-6-2-3-7-20(19)26-22/h2-3,6-11,17H,4-5,12-14H2,1H3,(H,25,26)
• InChIKey: JLHCHUCSQJTXFR-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-3-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1H-1,3-benzodiazole
• 别名: 2-(1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.28191
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6737353
• LogD (pH = 7.4): 3.6559079
• Log P: 4.6013145
• 摩尔折射率: 124.8374 cm^3
• 极化性: 45.901657 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 4.65
• LOG S: -6.11
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4