5-(4-acetylphenoxymethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 366881
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C(C)C)noc(c1)COc1ccc(C(=O)C)cc1
• Canonical SMILES: CC(N(C(=O)c1noc(c1)COc1ccc(cc1)C(=O)C)Cc1nccn1C)C
• InChI: InChI=1S/C21H24N4O4/c1-14(2)25(12-20-22-9-10-24(20)4)21(27)19-11-18(29-23-19)13-28-17-7-5-16(6-8-17)15(3)26/h5-11,14H,12-13H2,1-4H3
• InChIKey: AKOWJGJIJFHDKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-acetylphenoxymethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-acetylphenoxymethyl)-N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-acetylphenoxy)methyl]-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 16.268597
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1938847
• LogD (pH = 7.4): 1.7246635
• Log P: 1.742313
• 摩尔折射率: 108.3144 cm^3
• 极化性: 40.574852 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: 1.4
• LOG S: -3.28
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 7