2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]acetic acid

• ChemBase编号: 632872
• 分子式: C18H17FN4O4
• 平均质量: 372.3503832
• 单一同位素质量: 372.12338326
• SMILES: n1c(noc1CN(C(c1cc(c(cc1)F)CO)C(=O)O)C)c1cnccc1
• Canonical SMILES: OCc1cc(ccc1F)C(N(Cc1onc(n1)c1cccnc1)C)C(=O)O
• InChI: InChI=1S/C18H17FN4O4/c1-23(9-15-21-17(22-27-15)12-3-2-6-20-8-12)16(18(25)26)11-4-5-14(19)13(7-11)10-24/h2-8,16,24H,9-10H2,1H3,(H,25,26)
• InChIKey: JEKLNOAEHVHLHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.5666747
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.09805712
• LogD (pH = 7.4): -1.2937042
• Log P: 0.24135214
• 摩尔折射率: 105.2728 cm^3
• 极化性: 36.024548 Å^3
• 极化表面积: 112.58 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: 2
• Log P: 2.53
• LOG S: -6.14
• 极化表面积: 112.58 Å^2
• 可自由旋转的化学键: 7