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

• ChemBase编号: 384752
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: n1c(noc1CN(Cc1cc(C(=O)O)c(cc1)O)C)C1CC1
• Canonical SMILES: CN(Cc1onc(n1)C1CC1)Cc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C15H17N3O4/c1-18(8-13-16-14(17-22-13)10-3-4-10)7-9-2-5-12(19)11(6-9)15(20)21/h2,5-6,10,19H,3-4,7-8H2,1H3,(H,20,21)
• InChIKey: MZIUPVHGGSCANI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.3918254
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.111154824
• LogD (pH = 7.4): -0.66002095
• Log P: -0.07823446
• 摩尔折射率: 80.4171 cm^3
• 极化性: 29.804234 Å^3
• 极化表面积: 99.69 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: 7
• 质子供体: 2
• Log P: 1.66
• LOG S: -2.25
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 6