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

• ChemBase编号: 862945
• 分子式: C20H22N4O5
• 平均质量: 398.41248
• 单一同位素质量: 398.15901982
• SMILES: c1(noc(c1)COc1c(cc(C(=O)C)cc1)OC)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: COc1cc(ccc1OCc1onc(c1)C(=O)N(Cc1nccn1C)C)C(=O)C
• InChI: InChI=1S/C20H22N4O5/c1-13(25)14-5-6-17(18(9-14)27-4)28-12-15-10-16(22-29-15)20(26)24(3)11-19-21-7-8-23(19)2/h5-10H,11-12H2,1-4H3
• InChIKey: JFYSGALEOGDQKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.135126
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.26254597
• LogD (pH = 7.4): 0.79358864
• Log P: 0.8112588
• 摩尔折射率: 105.6102 cm^3
• 极化性: 39.457314 Å^3
• 极化表面积: 99.69 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: 8
• 质子供体: 0
• Log P: 0.24
• LOG S: -2.62
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 7