2-[2-chloro-4-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)phenoxy]acetamide

• ChemBase编号: 683334
• 分子式: C16H20ClN3O3
• 平均质量: 337.8013
• 单一同位素质量: 337.1193192
• SMILES: c1(onc(c1)CC)CN(Cc1cc(c(OCC(=O)N)cc1)Cl)C
• Canonical SMILES: CCc1noc(c1)CN(Cc1ccc(c(c1)Cl)OCC(=O)N)C
• InChI: InChI=1S/C16H20ClN3O3/c1-3-12-7-13(23-19-12)9-20(2)8-11-4-5-15(14(17)6-11)22-10-16(18)21/h4-7H,3,8-10H2,1-2H3,(H2,18,21)
• InChIKey: AYHINOSMLRBARC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-chloro-4-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[2-chloro-4-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)phenoxy]acetamide
• 别名: 2-(2-chloro-4-{[[(3-ethylisoxazol-5-yl)methyl](methyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.392441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15966049
• LogD (pH = 7.4): 1.6559592
• Log P: 1.8729824
• 摩尔折射率: 88.926 cm^3
• 极化性: 34.05393 Å^3
• 极化表面积: 81.59 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.19
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 8