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

• ChemBase编号: 657131
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: n1c(noc1CNCCN1CCOCC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1noc(n1)CNCCN1CCOCC1
• InChI: InChI=1S/C16H20N4O4/c21-16(22)13-3-1-12(2-4-13)15-18-14(24-19-15)11-17-5-6-20-7-9-23-10-8-20/h1-4,17H,5-11H2,(H,21,22)
• InChIKey: DSEVSPOEGNKRMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5146945
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5125498
• LogD (pH = 7.4): -1.8402207
• Log P: -1.5170839
• 摩尔折射率: 99.01 cm^3
• 极化性: 33.985622 Å^3
• 极化表面积: 100.72 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: 8
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.28
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 7