N-methyl-2-(3-methylphenoxy)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 833877
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: n1c(cc(o1)CN(C(=O)COc1cc(ccc1)C)C)c1ccncc1
• Canonical SMILES: Cc1cccc(c1)OCC(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C19H19N3O3/c1-14-4-3-5-16(10-14)24-13-19(23)22(2)12-17-11-18(21-25-17)15-6-8-20-9-7-15/h3-11H,12-13H2,1-2H3
• InChIKey: LZDAZFRHVAYDLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-methylphenoxy)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(3-methylphenoxy)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: N-methyl-2-(3-methylphenoxy)-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.554577
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.267018
• LogD (pH = 7.4): 2.271751
• Log P: 2.2718117
• 摩尔折射率: 93.802 cm^3
• 极化性: 36.97253 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.5
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6