N-(4-{[methyl({[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}phenyl)acetamide

• ChemBase编号: 695455
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c(noc1CN(Cc1ccc(NC(=O)C)cc1)C)c1ccncc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccncc1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C18H19N5O2/c1-13(24)20-16-5-3-14(4-6-16)11-23(2)12-17-21-18(22-25-17)15-7-9-19-10-8-15/h3-10H,11-12H2,1-2H3,(H,20,24)
• InChIKey: GVVRRHIICFEMCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[methyl({[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[methyl({[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}phenyl)acetamide
• 别名: N-[4-({methyl[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.355078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6603688
• LogD (pH = 7.4): 1.9516866
• Log P: 2.069529
• 摩尔折射率: 107.2736 cm^3
• 极化性: 36.340244 Å^3
• 极化表面积: 84.15 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: 1
• Log P: 1.95
• LOG S: -3.33
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6