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

• ChemBase编号: 710467
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN(Cc1nnc(o1)C)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1)Cc1nnc(o1)C
• InChI: InChI=1S/C22H22N4O3/c1-15-20(13-26(3)14-21-25-24-16(2)28-21)23-22(27-15)17-8-7-11-19(12-17)29-18-9-5-4-6-10-18/h4-12H,13-14H2,1-3H3
• InChIKey: PFJUCUVFPJCMSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 77.42 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.8

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3168
• LogD (pH = 7.4): 2.560578
• Log P: 2.5647686
• 摩尔折射率: 120.5859 cm^3
• 极化性: 42.18703 Å^3
• 极化表面积: 77.42 Å^2