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

• ChemBase编号: 334573
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: n1c(noc1CN(Cc1nc(oc1)C)C)c1ccncc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccncc1)Cc1coc(n1)C
• InChI: InChI=1S/C14H15N5O2/c1-10-16-12(9-20-10)7-19(2)8-13-17-14(18-21-13)11-3-5-15-6-4-11/h3-6,9H,7-8H2,1-2H3
• InChIKey: ANJNNPLZNGYQAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-1,3-oxazol-4-yl)methyl]{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(2-methyl-1,3-oxazol-4-yl)methyl]{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-1-(2-methyl-1,3-oxazol-4-yl)-N-{[3-(4-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): 0.90779525
• LogD (pH = 7.4): 1.1035107
• Log P: 1.1066711
• 摩尔折射率: 87.0385 cm^3
• 极化性: 29.228817 Å^3
• 极化表面积: 81.08 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: 1.04
• LOG S: -1.16
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5