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

• ChemBase编号: 578288
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1c(noc1CN(Cc1cc(no1)c1ccncc1)C)c1c(C)cccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccc1C)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C20H19N5O2/c1-14-5-3-4-6-17(14)20-22-19(27-24-20)13-25(2)12-16-11-18(23-26-16)15-7-9-21-10-8-15/h3-11H,12-13H2,1-2H3
• InChIKey: QGYFLZMYRYCOAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N-methyl-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-pyridin-4-ylisoxazol-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): 2.7380254
• LogD (pH = 7.4): 3.5874665
• Log P: 3.6221256
• 摩尔折射率: 113.5355 cm^3
• 极化性: 40.161674 Å^3
• 极化表面积: 81.08 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: 7
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.66
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6