2-(5-chloro-2-methoxy-4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxy)acetic acid

• ChemBase编号: 477558
• 分子式: C15H17ClN2O5
• 平均质量: 340.75888
• 单一同位素质量: 340.08259933
• SMILES: c1(c(cc(c(c1)OC)OCC(=O)O)Cl)CN(Cc1nocc1)C
• Canonical SMILES: COc1cc(CN(Cc2nocc2)C)c(cc1OCC(=O)O)Cl
• InChI: InChI=1S/C15H17ClN2O5/c1-18(8-11-3-4-23-17-11)7-10-5-13(21-2)14(6-12(10)16)22-9-15(19)20/h3-6H,7-9H2,1-2H3,(H,19,20)
• InChIKey: OUDAXPURIKPZQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-2-methoxy-4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxy)acetic acid
• IUPAC传统名: 5-chloro-2-methoxy-4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxyacetic acid
• 别名: (5-chloro-4-{[(isoxazol-3-ylmethyl)(methyl)amino]methyl}-2-methoxyphenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 2.8321645
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.81860644
• LogD (pH = 7.4): -1.608815
• Log P: -0.62180686
• 摩尔折射率: 83.9489 cm^3
• 极化性: 32.342728 Å^3
• 极化表面积: 85.03 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: 7
• 质子供体: 1
• Log P: 1.57
• LOG S: -5.1
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 8