5-(3-acetylphenoxymethyl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 350228
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1noc(c1)COc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C20H22N4O4/c1-4-24-9-8-21-19(24)12-23(3)20(26)18-11-17(28-22-18)13-27-16-7-5-6-15(10-16)14(2)25/h5-11H,4,12-13H2,1-3H3
• InChIKey: WGNDLGCOROENNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.950697
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7914636
• LogD (pH = 7.4): 1.3090812
• Log P: 1.3257381
• 摩尔折射率: 103.8956 cm^3
• 极化性: 38.742123 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.09
• LOG S: -3.27
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 7