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

• ChemBase编号: 639469
• 分子式: C24H24N4O3
• 平均质量: 416.47236
• 单一同位素质量: 416.18484065
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1C(c2nonc2C)CCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCC1c1nonc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H24N4O3/c1-16-23(27-31-26-16)22-12-7-13-28(22)15-21-17(2)29-24(25-21)18-8-6-11-20(14-18)30-19-9-4-3-5-10-19/h3-6,8-11,14,22H,7,12-13,15H2,1-2H3
• InChIKey: MSKDXGTVHMDOFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-(1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1,2,5-oxadiazole
• IUPAC传统名: 3-methyl-4-(1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1,2,5-oxadiazole
• 别名: 3-methyl-4-(1-{[5-methyl-2-(3-phenoxyphenyl)-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): 2.8876088
• LogD (pH = 7.4): 3.7682862
• Log P: 3.8065388
• 摩尔折射率: 127.6188 cm^3
• 极化性: 45.14503 Å^3
• 极化表面积: 77.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.7
• LOG S: -4.29
• 极化表面积: 77.42 Å^2
• 可自由旋转的化学键: 6