N-tert-butyl-2-[4-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)phenoxy]acetamide

• ChemBase编号: 550483
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(c(onc1C)C)CN(Cc1ccc(OCC(=O)NC(C)(C)C)cc1)C
• Canonical SMILES: O=C(NC(C)(C)C)COc1ccc(cc1)CN(Cc1c(C)noc1C)C
• InChI: InChI=1S/C20H29N3O3/c1-14-18(15(2)26-22-14)12-23(6)11-16-7-9-17(10-8-16)25-13-19(24)21-20(3,4)5/h7-10H,11-13H2,1-6H3,(H,21,24)
• InChIKey: QEAPXHOWPUYVLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-[4-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)phenoxy]acetamide
• IUPAC传统名: N-tert-butyl-2-[4-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)phenoxy]acetamide
• 别名: N-(tert-butyl)-2-(4-{[[(3,5-dimethylisoxazol-4-yl)methyl](methyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.916152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.025534049
• LogD (pH = 7.4): 1.7046283
• Log P: 2.1255977
• 摩尔折射率: 103.4688 cm^3
• 极化性: 39.409664 Å^3
• 极化表面积: 67.6 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: 2.66
• LOG S: -4.09
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 8