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

• ChemBase编号: 572542
• 分子式: C22H26N4O5
• 平均质量: 426.46564
• 单一同位素质量: 426.19031995
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)C(C)C)noc(c1)COc1c(cc(C(=O)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1onc(c1)C(=O)N(C(C)C)Cc1cnn(c1)C)C(=O)C
• InChI: InChI=1S/C22H26N4O5/c1-14(2)26(12-16-10-23-25(4)11-16)22(28)19-9-18(31-24-19)13-30-20-7-6-17(15(3)27)8-21(20)29-5/h6-11,14H,12-13H2,1-5H3
• InChIKey: MSMYKGPQMFFOOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-acetyl-2-methoxyphenoxymethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-acetyl-2-methoxyphenoxymethyl)-N-isopropyl-N-[(1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-acetyl-2-methoxyphenoxy)methyl]-N-isopropyl-N-[(1-methyl-1H-pyrazol-4-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): 1.834049
• LogD (pH = 7.4): 1.8341284
• Log P: 1.8341293
• 摩尔折射率: 126.5025 cm^3
• 极化性: 43.111195 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.35
• LOG S: -3.3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 7