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

• ChemBase编号: 678201
• 分子式: C26H23N5O2
• 平均质量: 437.49312
• 单一同位素质量: 437.185175
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc(cc1)c1ccccc1)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C26H23N5O2/c1-18-23(16-31(2)17-24-29-25(30-33-24)22-9-6-14-27-15-22)28-26(32-18)21-12-10-20(11-13-21)19-7-4-3-5-8-19/h3-15H,16-17H2,1-2H3
• InChIKey: JZHHXUQMGFCHFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl({[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-[2-(4-biphenylyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.289321
• LogD (pH = 7.4): 4.7529297
• Log P: 4.76349
• 摩尔折射率: 147.9853 cm^3
• 极化性: 50.46846 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.67
• LOG S: -4.81
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 7