N-methyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase编号: 672475
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: n1c(cc(o1)C(C)C)CN(C(=O)COc1c(c(ccc1C)C)C)C
• Canonical SMILES: CN(C(=O)COc1c(C)ccc(c1C)C)Cc1noc(c1)C(C)C
• InChI: InChI=1S/C19H26N2O3/c1-12(2)17-9-16(20-24-17)10-21(6)18(22)11-23-19-14(4)8-7-13(3)15(19)5/h7-9,12H,10-11H2,1-6H3
• InChIKey: GXBDXKWDBXUHRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC传统名: N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-2-(2,3,6-trimethylphenoxy)acetamide
• 别名: N-[(5-isopropylisoxazol-3-yl)methyl]-N-methyl-2-(2,3,6-trimethylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.558117
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7317774
• LogD (pH = 7.4): 3.7317784
• Log P: 3.7317784
• 摩尔折射率: 95.0227 cm^3
• 极化性: 35.897556 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.67
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6