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

• ChemBase编号: 351965
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: c1(nc(no1)C)C(N(Cc1cc(C(=O)O)ccc1)C)C
• Canonical SMILES: CN(C(c1onc(n1)C)C)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H17N3O3/c1-9(13-15-10(2)16-20-13)17(3)8-11-5-4-6-12(7-11)14(18)19/h4-7,9H,8H2,1-3H3,(H,18,19)
• InChIKey: KCSUXGWOLODRSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6622703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32396403
• LogD (pH = 7.4): -0.8841673
• Log P: -0.32210803
• 摩尔折射率: 75.5309 cm^3
• 极化性: 28.039722 Å^3
• 极化表面积: 79.46 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: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.81
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5