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

• ChemBase编号: 757236
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: n1c(noc1CC(C)C)CN(Cc1c(OCC(=O)O)cccc1)CC
• Canonical SMILES: CCN(Cc1ccccc1OCC(=O)O)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H25N3O4/c1-4-21(11-16-19-17(25-20-16)9-13(2)3)10-14-7-5-6-8-15(14)24-12-18(22)23/h5-8,13H,4,9-12H2,1-3H3,(H,22,23)
• InChIKey: FMLAAMUHIBYNDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 36.10938 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 3.1981246
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7305204
• LogD (pH = 7.4): -0.29463568
• Log P: 0.9875235
• 摩尔折射率: 94.8537 cm^3

Provided by Chembridge

• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 7
• 质子供体: 1
• Log P: 2.56
• LOG S: -5.99