2-(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1H-1,3-benzodiazole

• ChemBase编号: 624844
• 分子式: C24H23ClN4O3
• 平均质量: 450.91742
• 单一同位素质量: 450.1458683
• SMILES: c1(nc(c(o1)C)CN1CC(c2nc3c([nH]2)cccc3)CCC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)c1nc2c([nH]1)cccc2)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C24H23ClN4O3/c1-14-20(28-24(32-14)16-9-21-22(10-17(16)25)31-13-30-21)12-29-8-4-5-15(11-29)23-26-18-6-2-3-7-19(18)27-23/h2-3,6-7,9-10,15H,4-5,8,11-13H2,1H3,(H,26,27)
• InChIKey: JYDZATPWFCJAGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1H-1,3-benzodiazole
• 别名: 2-(1-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.281903
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3606533
• LogD (pH = 7.4): 3.3450608
• Log P: 4.2245483
• 摩尔折射率: 130.6043 cm^3
• 极化性: 48.366325 Å^3
• 极化表面积: 76.41 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: 6
• 质子供体: 1
• Log P: 4.04
• LOG S: -5.22
• 极化表面积: 76.41 Å^2
• 可自由旋转的化学键: 4