N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 602580
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)nc(oc1)COc1ccccc1
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1ccccc1)C(c1nocc1)C
• InChI: InChI=1S/C17H17N3O4/c1-12(14-8-9-24-19-14)20(2)17(21)15-10-23-16(18-15)11-22-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3
• InChIKey: ZTDWLNXCPHYNPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9782028
• LogD (pH = 7.4): 1.9782029
• Log P: 1.9782029
• 摩尔折射率: 85.6963 cm^3
• 极化性: 32.424942 Å^3
• 极化表面积: 81.6 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: 6
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.94
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6