N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,4-dioxane-2-carboxamide

• ChemBase编号: 727550
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: n1c(cc(o1)CN(C(=O)C1OCCOC1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)C1OCCOC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C16H18N2O4/c1-18(16(19)15-11-20-7-8-21-15)10-13-9-14(17-22-13)12-5-3-2-4-6-12/h2-6,9,15H,7-8,10-11H2,1H3
• InChIKey: STJLPNZRCPEURU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,4-dioxane-2-carboxamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,4-dioxane-2-carboxamide
• 别名: N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-1,4-dioxane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.077642
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.278493
• LogD (pH = 7.4): 1.2784934
• Log P: 1.2784934
• 摩尔折射率: 80.2288 cm^3
• 极化性: 32.020058 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.27
• LOG S: -2.95
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4