4-{5-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}benzoic acid

• ChemBase编号: 359465
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: n1c(noc1CN1C(C(=O)N(CC1)CC)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: CCN1CCN(C(C1=O)C)Cc1onc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H20N4O4/c1-3-20-8-9-21(11(2)16(20)22)10-14-18-15(19-25-14)12-4-6-13(7-5-12)17(23)24/h4-7,11H,3,8-10H2,1-2H3,(H,23,24)
• InChIKey: UBYFFIOGHCHRJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}benzoic acid
• IUPAC传统名: 4-{5-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}benzoic acid
• 别名: 4-{5-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 5.113285
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.1867057
• LogD (pH = 7.4): -1.6041754
• Log P: 0.14706576
• 摩尔折射率: 102.1848 cm^3
• 极化性: 34.829765 Å^3
• 极化表面积: 99.77 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: 7
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.32
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5