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

• ChemBase编号: 570249
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: n1c(noc1CCC)CN(Cc1cc(C(=O)O)c(cc1)O)CC
• Canonical SMILES: CCCc1onc(n1)CN(Cc1ccc(c(c1)C(=O)O)O)CC
• InChI: InChI=1S/C16H21N3O4/c1-3-5-15-17-14(18-23-15)10-19(4-2)9-11-6-7-13(20)12(8-11)16(21)22/h6-8,20H,3-5,9-10H2,1-2H3,(H,21,22)
• InChIKey: RNTBNLSBVHPOCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.3834906
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6340421
• LogD (pH = 7.4): -0.020361017
• Log P: 0.73500115
• 摩尔折射率: 86.9944 cm^3
• 极化性: 32.348022 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.0
• LOG S: -3.51
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 8