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

• ChemBase编号: 540416
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: c1(onc(c1)CC)CN(Cc1c(OCC(=O)O)cccc1)C
• Canonical SMILES: CCc1noc(c1)CN(Cc1ccccc1OCC(=O)O)C
• InChI: InChI=1S/C16H20N2O4/c1-3-13-8-14(22-17-13)10-18(2)9-12-6-4-5-7-15(12)21-11-16(19)20/h4-8H,3,9-11H2,1-2H3,(H,19,20)
• InChIKey: JKVTVEAPLUMZMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6455348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5589568
• LogD (pH = 7.4): -1.0170141
• Log P: -0.5599292
• 摩尔折射率: 82.299 cm^3
• 极化性: 31.451496 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.82
• LOG S: -5.04
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 8