2-[4-(1-cyano-1-methylethyl)phenyl]-2-{[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}acetic acid

• ChemBase编号: 724487
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1c(noc1CC)CN(C(C(=O)O)c1ccc(C(C#N)(C)C)cc1)C
• Canonical SMILES: N#CC(c1ccc(cc1)C(N(Cc1noc(n1)CC)C)C(=O)O)(C)C
• InChI: InChI=1S/C18H22N4O3/c1-5-15-20-14(21-25-15)10-22(4)16(17(23)24)12-6-8-13(9-7-12)18(2,3)11-19/h6-9,16H,5,10H2,1-4H3,(H,23,24)
• InChIKey: HXEUJMWZAPEDTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-cyano-1-methylethyl)phenyl]-2-{[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}acetic acid
• IUPAC传统名: [4-(1-cyano-1-methylethyl)phenyl]({[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino})acetic acid
• 别名: [4-(1-cyano-1-methylethyl)phenyl][[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.6952538
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3981802
• LogD (pH = 7.4): -0.096408546
• Log P: 2.1563358
• 摩尔折射率: 93.6 cm^3
• 极化性: 35.270576 Å^3
• 极化表面积: 103.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.69
• LOG S: -6.33
• 极化表面积: 103.25 Å^2
• 可自由旋转的化学键: 7