ethyl 2-{4-[(6-hydroxy-1,4-oxazepane-4-carbonyl)amino]phenyl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 763600
• 分子式: C18H21N3O6
• 平均质量: 375.37584
• 单一同位素质量: 375.14303541
• SMILES: c1(nc(oc1)c1ccc(NC(=O)N2CC(O)COCC2)cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)c1ccc(cc1)NC(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C18H21N3O6/c1-2-26-17(23)15-11-27-16(20-15)12-3-5-13(6-4-12)19-18(24)21-7-8-25-10-14(22)9-21/h3-6,11,14,22H,2,7-10H2,1H3,(H,19,24)
• InChIKey: MNPQJZFEZWRTKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{4-[(6-hydroxy-1,4-oxazepane-4-carbonyl)amino]phenyl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[4-(6-hydroxy-1,4-oxazepane-4-carbonylamino)phenyl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-(4-{[(6-hydroxy-1,4-oxazepan-4-yl)carbonyl]amino}phenyl)-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 12.76582
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1887243
• LogD (pH = 7.4): 1.1887225
• Log P: 0.9887243
• 摩尔折射率: 106.641 cm^3
• 极化性: 36.923283 Å^3
• 极化表面积: 114.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.62
• 极化表面积: 114.13 Å^2
• 可自由旋转的化学键: 5