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

• ChemBase编号: 863346
• 分子式: C15H19N3O5
• 平均质量: 321.32846
• 单一同位素质量: 321.13247072
• SMILES: n1c(noc1C)CN(Cc1c(C(=O)O)cc(cc1OC)OC)C
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN(Cc1noc(n1)C)C
• InChI: InChI=1S/C15H19N3O5/c1-9-16-14(17-23-9)8-18(2)7-12-11(15(19)20)5-10(21-3)6-13(12)22-4/h5-6H,7-8H2,1-4H3,(H,19,20)
• InChIKey: UNMMRLFMGCFFJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.887579
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.97825843
• LogD (pH = 7.4): -2.1510844
• Log P: -0.55002767
• 摩尔折射率: 83.9634 cm^3
• 极化性: 31.30607 Å^3
• 极化表面积: 97.92 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: 1
• Log P: 1.65
• LOG S: -2.95
• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 7