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

• ChemBase编号: 635841
• 分子式: C14H17N3O4
• 平均质量: 291.30248
• 单一同位素质量: 291.12190604
• SMILES: c1(nnc(o1)C)CN(Cc1ccc(OCC(=O)O)cc1)C
• Canonical SMILES: CN(Cc1nnc(o1)C)Cc1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C14H17N3O4/c1-10-15-16-13(21-10)8-17(2)7-11-3-5-12(6-4-11)20-9-14(18)19/h3-6H,7-9H2,1-2H3,(H,18,19)
• InChIKey: MSXSFTOFZSLBEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1920397
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.521502
• LogD (pH = 7.4): -3.154232
• Log P: -2.4987154
• 摩尔折射率: 76.4544 cm^3
• 极化性: 28.782814 Å^3
• 极化表面积: 88.69 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: 7
• 质子供体: 1
• Log P: 0.96
• LOG S: -4.21
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7