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

• ChemBase编号: 358464
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: n1c(oc(c1CN(Cc1nc(no1)c1ccncc1)C)C)c1occc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccco1)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H17N5O3/c1-12-14(20-18(25-12)15-4-3-9-24-15)10-23(2)11-16-21-17(22-26-16)13-5-7-19-8-6-13/h3-9H,10-11H2,1-2H3
• InChIKey: DMUNNPKQFDLXLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: {[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-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): 1.7241153
• LogD (pH = 7.4): 2.15272
• Log P: 2.1621318
• 摩尔折射率: 115.24 cm^3
• 极化性: 36.380157 Å^3
• 极化表面积: 94.22 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: 8
• 质子供体: 0
• Log P: 1.17
• LOG S: -1.82
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 6