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

• ChemBase编号: 576538
• 分子式: C24H24N4O2
• 平均质量: 400.47296
• 单一同位素质量: 400.18992603
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1C(c2nonc2C)CCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCC1c1nonc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H24N4O2/c1-16-23(27-30-26-16)22-9-6-14-28(22)15-21-17(2)29-24(25-21)20-12-10-19(11-13-20)18-7-4-3-5-8-18/h3-5,7-8,10-13,22H,6,9,14-15H2,1-2H3
• InChIKey: JCWRTUNAFXCEGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-(1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1,2,5-oxadiazole
• IUPAC传统名: 3-methyl-4-(1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1,2,5-oxadiazole
• 别名: 3-(1-{[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-pyrrolidinyl)-4-methyl-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): 3.0163763
• LogD (pH = 7.4): 3.913445
• Log P: 3.953477
• 摩尔折射率: 126.5142 cm^3
• 极化性: 45.78018 Å^3
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.49
• LOG S: -4.73
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5