N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 659723
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N(C(c1nocc1)C)C
• Canonical SMILES: O=C(N(C(c1nocc1)C)C)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C17H18N4O2/c1-13(15-8-11-23-19-15)20(2)16(22)12-21-10-9-18-17(21)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3
• InChIKey: NRDWLHVHMCMAQD-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-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-(2-phenylimidazol-1-yl)acetamide
• 别名: N-[1-(3-isoxazolyl)ethyl]-N-methyl-2-(2-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3985128
• LogD (pH = 7.4): 1.9421858
• Log P: 1.9608696
• 摩尔折射率: 96.7376 cm^3
• 极化性: 33.394978 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.11
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5