5-(4-acetyl-2-methoxyphenoxymethyl)-N-[1-(pyridin-4-yl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 764578
• 分子式: C22H23N3O5
• 平均质量: 409.43512
• 单一同位素质量: 409.16377085
• SMILES: c1(noc(c1)COc1c(cc(C(=O)C)cc1)OC)C(=O)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1noc(c1)COc1ccc(cc1OC)C(=O)C
• InChI: InChI=1S/C22H23N3O5/c1-4-18(15-7-9-23-10-8-15)24-22(27)19-12-17(30-25-19)13-29-20-6-5-16(14(2)26)11-21(20)28-3/h5-12,18H,4,13H2,1-3H3,(H,24,27)
• InChIKey: PRPIFFCOXFUUNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.246238
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0224342
• LogD (pH = 7.4): 2.1290343
• Log P: 2.1306353
• 摩尔折射率: 110.3209 cm^3
• 极化性: 41.77655 Å^3
• 极化表面积: 103.55 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: 7
• 质子供体: 1
• Log P: 2.06
• LOG S: -4.44
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 7