ethyl 2-(4-{[(oxan-4-yl)carbamoyl]amino}phenyl)-1,3-oxazole-4-carboxylate

• ChemBase编号: 578361
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(nc(oc1)c1ccc(NC(=O)NC2CCOCC2)cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)c1ccc(cc1)NC(=O)NC1CCOCC1
• InChI: InChI=1S/C18H21N3O5/c1-2-25-17(22)15-11-26-16(21-15)12-3-5-13(6-4-12)19-18(23)20-14-7-9-24-10-8-14/h3-6,11,14H,2,7-10H2,1H3,(H2,19,20,23)
• InChIKey: PZACKDKIRWWTBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-{[(oxan-4-yl)carbamoyl]amino}phenyl)-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-(4-{[(oxan-4-yl)carbamoyl]amino}phenyl)-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-(4-{[(tetrahydro-2H-pyran-4-ylamino)carbonyl]amino}phenyl)-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 12.939476
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7750697
• LogD (pH = 7.4): 1.7750685
• Log P: 1.5750697
• 摩尔折射率: 105.1828 cm^3
• 极化性: 36.260773 Å^3
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.83
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 6