2-(4-chloro-2-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 738315
• 分子式: C18H21ClN2O4
• 平均质量: 364.82334
• 单一同位素质量: 364.11898484
• SMILES: c1(noc(c1)C)C1N(Cc2c(OCC(=O)O)ccc(c2)Cl)CCCC1
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCCCC1c1noc(c1)C)Cl
• InChI: InChI=1S/C18H21ClN2O4/c1-12-8-15(20-25-12)16-4-2-3-7-21(16)10-13-9-14(19)5-6-17(13)24-11-18(22)23/h5-6,8-9,16H,2-4,7,10-11H2,1H3,(H,22,23)
• InChIKey: GSEJGFNXYNEPLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0519285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.61220247
• LogD (pH = 7.4): -0.09254784
• Log P: 0.6544122
• 摩尔折射率: 94.5227 cm^3
• 极化性: 36.308117 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.32
• LOG S: -5.91
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6