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

• ChemBase编号: 407717
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: n1c(noc1C)CN(Cc1ccc(C(=O)O)cc1)CC
• Canonical SMILES: CCN(Cc1noc(n1)C)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H17N3O3/c1-3-17(9-13-15-10(2)20-16-13)8-11-4-6-12(7-5-11)14(18)19/h4-7H,3,8-9H2,1-2H3,(H,18,19)
• InChIKey: POBKTMOWSNBSRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6860902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.008004936
• LogD (pH = 7.4): -1.0799251
• Log P: 0.045261472
• 摩尔折射率: 75.7856 cm^3
• 极化性: 28.040247 Å^3
• 极化表面积: 79.46 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: 2.05
• LOG S: -2.96
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6