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

• ChemBase编号: 368970
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C20H21N3O5/c1-14(27-17-7-4-8-21-12-17)11-22-20(24)19-10-18(28-23-19)13-26-16-6-3-5-15(9-16)25-2/h3-10,12,14H,11,13H2,1-2H3,(H,22,24)
• InChIKey: QKUJEVJUOHCYIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1495695
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.90222
• LogD (pH = 7.4): 1.9690938
• Log P: 1.9700419
• 摩尔折射率: 101.3337 cm^3
• 极化性: 38.732353 Å^3
• 极化表面积: 95.71 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: 2.73
• LOG S: -4.37
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 8