{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]methylamine

• ChemBase编号: 434817
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: c1(nc(c(o1)C)CN(Cc1nnc(o1)CC)C)c1c(Cl)cccc1
• Canonical SMILES: CCc1nnc(o1)CN(Cc1nc(oc1C)c1ccccc1Cl)C
• InChI: InChI=1S/C17H19ClN4O2/c1-4-15-20-21-16(24-15)10-22(3)9-14-11(2)23-17(19-14)12-7-5-6-8-13(12)18/h5-8H,4,9-10H2,1-3H3
• InChIKey: VMKNVVUMBQINBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]methylamine
• IUPAC传统名: {[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]methylamine
• 别名: 1-[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.127318
• LogD (pH = 7.4): 2.3650079
• Log P: 2.369062
• 摩尔折射率: 103.7768 cm^3
• 极化性: 35.608692 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.41
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 6