3-methyl-4-(1-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1,2,5-oxadiazole

• ChemBase编号: 560025
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(nc(c(o1)C)CN1C(c2nonc2C)CCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1oc(nc1CN1CCCC1c1nonc1C)c1cccc2c1cccc2
• InChI: InChI=1S/C22H22N4O2/c1-14-21(25-28-24-14)20-11-6-12-26(20)13-19-15(2)27-22(23-19)18-10-5-8-16-7-3-4-9-17(16)18/h3-5,7-10,20H,6,11-13H2,1-2H3
• InChIKey: VBTSWBXBJMXOBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-(1-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1,2,5-oxadiazole
• IUPAC传统名: 3-methyl-4-(1-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1,2,5-oxadiazole
• 别名: 3-methyl-4-(1-{[5-methyl-2-(1-naphthyl)-1,3-oxazol-4-yl]methyl}-2-pyrrolidinyl)-1,2,5-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2531989
• LogD (pH = 7.4): 3.243939
• Log P: 3.2957284
• 摩尔折射率: 117.8282 cm^3
• 极化性: 42.33384 Å^3
• 极化表面积: 68.19 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: 0
• Log P: 3.78
• LOG S: -3.75
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4