2-[4-chloro-2-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)phenoxy]acetic acid

• ChemBase编号: 574583
• 分子式: C16H19ClN2O4
• 平均质量: 338.78606
• 单一同位素质量: 338.10333478
• SMILES: c1(c(onc1C)C)CN(Cc1c(OCC(=O)O)ccc(c1)Cl)C
• Canonical SMILES: OC(=O)COc1ccc(cc1CN(Cc1c(C)noc1C)C)Cl
• InChI: InChI=1S/C16H19ClN2O4/c1-10-14(11(2)23-18-10)8-19(3)7-12-6-13(17)4-5-15(12)22-9-16(20)21/h4-6H,7-9H2,1-3H3,(H,20,21)
• InChIKey: NAMRJIVJPWBGDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8559594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46608225
• LogD (pH = 7.4): -0.90664995
• Log P: -0.45778313
• 摩尔折射率: 87.7491 cm^3
• 极化性: 33.2858 Å^3
• 极化表面积: 75.8 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: 6
• 质子供体: 1
• Log P: 2.44
• LOG S: -5.82
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7