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

• ChemBase编号: 464324
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(nc(c(o1)C)CN1C(c2nonc2C)CCC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)CN1CCCC1c1nonc1C)OC
• InChI: InChI=1S/C20H24N4O4/c1-12-19(23-28-22-12)17-6-5-9-24(17)11-16-13(2)27-20(21-16)15-10-14(25-3)7-8-18(15)26-4/h7-8,10,17H,5-6,9,11H2,1-4H3
• InChIKey: LAIMNBABOHHYLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• IUPAC传统名: 3-(1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• 别名: 3-(1-{[2-(2,5-dimethoxyphenyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1217872
• LogD (pH = 7.4): 1.9572005
• Log P: 1.9909091
• 摩尔折射率: 114.3044 cm^3
• 极化性: 39.887962 Å^3
• 极化表面积: 86.65 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: 8
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.38
• 极化表面积: 86.65 Å^2
• 可自由旋转的化学键: 4