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

• ChemBase编号: 500557
• 分子式: C23H22N4O4
• 平均质量: 418.44518
• 单一同位素质量: 418.1641052
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)N(CCc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc(c1)C(=O)C)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H22N4O4/c1-15(28)16-6-5-7-17(12-16)30-14-18-13-21(26-31-18)23(29)27(2)11-10-22-24-19-8-3-4-9-20(19)25-22/h3-9,12-13H,10-11,14H2,1-2H3,(H,24,25)
• InChIKey: ANJPEKKZDXXANM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.8055525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1603675
• LogD (pH = 7.4): 2.3831508
• Log P: 2.3869948
• 摩尔折射率: 114.9054 cm^3
• 极化性: 44.433105 Å^3
• 极化表面积: 101.32 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: 6
• 质子供体: 1
• Log P: 1.82
• LOG S: -5.01
• 极化表面积: 101.32 Å^2
• 可自由旋转的化学键: 8