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

• ChemBase编号: 543918
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1C(c2nonc2C)CCC1
• Canonical SMILES: COc1ccc(cc1C)c1nc(c(o1)C)CN1CCCC1c1nonc1C
• InChI: InChI=1S/C20H24N4O3/c1-12-10-15(7-8-18(12)25-4)20-21-16(14(3)26-20)11-24-9-5-6-17(24)19-13(2)22-27-23-19/h7-8,10,17H,5-6,9,11H2,1-4H3
• InChIKey: DXACVTXXWGZCSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• IUPAC传统名: 3-(1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• 别名: 3-(1-{[2-(4-methoxy-3-methylphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7191076
• LogD (pH = 7.4): 2.621388
• Log P: 2.6620018
• 摩尔折射率: 112.8824 cm^3
• 极化性: 39.108658 Å^3
• 极化表面积: 77.42 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: 7
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.25
• 极化表面积: 77.42 Å^2
• 可自由旋转的化学键: 4