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

• ChemBase编号: 851229
• 分子式: C13H18N4O
• 平均质量: 246.30822
• 单一同位素质量: 246.14806122
• SMILES: n1c(noc1C(C)C)CN(Cc1ccncc1)C
• Canonical SMILES: CN(Cc1noc(n1)C(C)C)Cc1ccncc1
• InChI: InChI=1S/C13H18N4O/c1-10(2)13-15-12(16-18-13)9-17(3)8-11-4-6-14-7-5-11/h4-7,10H,8-9H2,1-3H3
• InChIKey: AFDFLAIUCZKIDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)(pyridin-4-ylmethyl)amine
• 别名: 1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-N-methyl-N-(pyridin-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.829461
• LogD (pH = 7.4): 2.0775719
• Log P: 2.0817084
• 摩尔折射率: 70.8253 cm^3
• 极化性: 26.62459 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 1.23
• LOG S: 0.26
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5