3-[(4-methoxyphenyl)methyl]-N-[2-(pyridin-3-yloxy)propyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 566893
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(cc(no1)Cc1ccc(cc1)OC)C(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: COc1ccc(cc1)Cc1noc(c1)C(=O)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C20H21N3O4/c1-14(26-18-4-3-9-21-13-18)12-22-20(24)19-11-16(23-27-19)10-15-5-7-17(25-2)8-6-15/h3-9,11,13-14H,10,12H2,1-2H3,(H,22,24)
• InChIKey: IJRULDKVGMHPPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-N-[2-(pyridin-3-yloxy)propyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-N-[2-(pyridin-3-yloxy)propyl]-1,2-oxazole-5-carboxamide
• 别名: 3-(4-methoxybenzyl)-N-[2-(3-pyridinyloxy)propyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.413243
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.915277
• LogD (pH = 7.4): 1.9821211
• Log P: 1.9830996
• 摩尔折射率: 99.9433 cm^3
• 极化性: 37.949886 Å^3
• 极化表面积: 86.48 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: 6
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.69
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7