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

• ChemBase编号: 540584
• 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)COCc1ccccc1)C)c1ccncc1
• Canonical SMILES: CN(C(=O)COCc1ccccc1)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C19H19N3O3/c1-22(19(23)14-24-13-15-5-3-2-4-6-15)12-17-11-18(21-25-17)16-7-9-20-10-8-16/h2-11H,12-14H2,1H3
• InChIKey: KXRPTUZAICBIFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.775642
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7870446
• LogD (pH = 7.4): 1.7917775
• Log P: 1.7918383
• 摩尔折射率: 93.8647 cm^3
• 极化性: 37.060963 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.66
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7