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

• ChemBase编号: 671586
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1c(noc1CN(Cc1nc(oc1)C(C)C)C)c1cnccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccnc1)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C16H19N5O2/c1-11(2)16-18-13(10-22-16)8-21(3)9-14-19-15(20-23-14)12-5-4-6-17-7-12/h4-7,10-11H,8-9H2,1-3H3
• InChIKey: ADJILPOSLWJYHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [(2-isopropyl-1,3-oxazol-4-yl)methyl](methyl){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-(2-isopropyl-1,3-oxazol-4-yl)-N-methyl-N-[(3-pyridin-3-yl-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): 2.093753
• LogD (pH = 7.4): 2.2891843
• Log P: 2.2923026
• 摩尔折射率: 96.2399 cm^3
• 极化性: 32.901524 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: 2.11
• LOG S: -2.28
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6