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

• ChemBase编号: 564153
• 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)CN1CCC(c2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: Clc1ccc(cc1)c1oc(c(n1)CN1CCC(CC1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C23H23ClN4O/c1-15-21(27-23(29-15)17-6-8-18(24)9-7-17)14-28-12-10-16(11-13-28)22-25-19-4-2-3-5-20(19)26-22/h2-9,16H,10-14H2,1H3,(H,25,26)
• InChIKey: XUUJVHQVLPKYGD-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)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole
• 别名: 2-(1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-piperidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.385111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4855918
• LogD (pH = 7.4): 3.650944
• Log P: 4.4454074
• 摩尔折射率: 124.9914 cm^3
• 极化性: 45.901814 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: 4.5
• LOG S: -6.31
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4