{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 466591
• 分子式: C22H23N5O4
• 平均质量: 421.44912
• 单一同位素质量: 421.17500424
• SMILES: c1(nc(c(o1)C)CN(Cc1nc(no1)c1cnccc1)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN(Cc1onc(n1)c1cccnc1)C)OC
• InChI: InChI=1S/C22H23N5O4/c1-14-18(24-22(30-14)17-10-16(28-3)7-8-19(17)29-4)12-27(2)13-20-25-21(26-31-20)15-6-5-9-23-11-15/h5-11H,12-13H2,1-4H3
• InChIKey: BPCMVRSQHKGRIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: {[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.251226
• LogD (pH = 7.4): 2.7042012
• Log P: 2.7143674
• 摩尔折射率: 135.7755 cm^3
• 极化性: 44.532448 Å^3
• 极化表面积: 99.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.41
• 极化表面积: 99.54 Å^2
• 可自由旋转的化学键: 6