N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4-phenoxybutanamide

• ChemBase编号: 526467
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: c1(nocc1)C(N(C(=O)CCCOc1ccccc1)C)C
• Canonical SMILES: O=C(N(C(c1nocc1)C)C)CCCOc1ccccc1
• InChI: InChI=1S/C16H20N2O3/c1-13(15-10-12-21-17-15)18(2)16(19)9-6-11-20-14-7-4-3-5-8-14/h3-5,7-8,10,12-13H,6,9,11H2,1-2H3
• InChIKey: AJLHBYDTIGEICK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4-phenoxybutanamide
• IUPAC传统名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4-phenoxybutanamide
• 别名: N-(1-isoxazol-3-ylethyl)-N-methyl-4-phenoxybutanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1988957
• LogD (pH = 7.4): 2.198896
• Log P: 2.198896
• 摩尔折射率: 79.7021 cm^3
• 极化性: 30.68658 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.58
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7