2-[4-chloro-2-({[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)phenoxy]acetamide

• ChemBase编号: 851194
• 分子式: C16H19ClN4O3
• 平均质量: 350.80006
• 单一同位素质量: 350.11456817
• SMILES: n1c(onc1CN(Cc1c(OCC(=O)N)ccc(c1)Cl)C)C1CC1
• Canonical SMILES: CN(Cc1cc(Cl)ccc1OCC(=O)N)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C16H19ClN4O3/c1-21(8-15-19-16(24-20-15)10-2-3-10)7-11-6-12(17)4-5-13(11)23-9-14(18)22/h4-6,10H,2-3,7-9H2,1H3,(H2,18,22)
• InChIKey: URBAKGAQXACYLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.42602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8451192
• LogD (pH = 7.4): 1.9439938
• Log P: 1.9454119
• 摩尔折射率: 90.3548 cm^3
• 极化性: 34.310856 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.65
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8