5-(4-acetyl-2-methoxyphenoxymethyl)-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 607323
• 分子式: C20H19N3O5
• 平均质量: 381.38196
• 单一同位素质量: 381.13247072
• SMILES: c1(noc(c1)COc1c(cc(C(=O)C)cc1)OC)C(=O)NCc1ccncc1
• Canonical SMILES: COc1cc(ccc1OCc1onc(c1)C(=O)NCc1ccncc1)C(=O)C
• InChI: InChI=1S/C20H19N3O5/c1-13(24)15-3-4-18(19(9-15)26-2)27-12-16-10-17(23-28-16)20(25)22-11-14-5-7-21-8-6-14/h3-10H,11-12H2,1-2H3,(H,22,25)
• InChIKey: ZVRDXEYIKVKVLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.122444
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0818539
• LogD (pH = 7.4): 1.1899096
• Log P: 1.1915379
• 摩尔折射率: 101.3781 cm^3
• 极化性: 38.11157 Å^3
• 极化表面积: 103.55 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: 1
• Log P: 1.22
• LOG S: -4.12
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 7