ethyl 4-[2-(1H-1,3-benzodiazol-1-ylmethyl)-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 537114
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: c1(nc(oc1)Cn1cnc2c1cccc2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1coc(n1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C19H21N5O4/c1-2-27-19(26)23-9-7-22(8-10-23)18(25)15-12-28-17(21-15)11-24-13-20-14-5-3-4-6-16(14)24/h3-6,12-13H,2,7-11H2,1H3
• InChIKey: TUNOUQIUMBSUQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(1H-1,3-benzodiazol-1-ylmethyl)-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(1,3-benzodiazol-1-ylmethyl)-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-{[2-(1H-benzimidazol-1-ylmethyl)-1,3-oxazol-4-yl]carbonyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6790491
• LogD (pH = 7.4): 0.9511867
• Log P: 0.95666677
• 摩尔折射率: 99.7075 cm^3
• 极化性: 38.929764 Å^3
• 极化表面积: 93.7 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: 0
• Log P: 1.32
• LOG S: -4.05
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 3