ethyl 4-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 475620
• 分子式: C17H25N3O5
• 平均质量: 351.3975
• 单一同位素质量: 351.17942092
• SMILES: c1(C(=O)N2CCN(C(=O)OCC)CC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C17H25N3O5/c1-2-24-17(22)20-5-3-19(4-6-20)16(21)14-11-15(25-13-14)12-18-7-9-23-10-8-18/h11,13H,2-10,12H2,1H3
• InChIKey: KDSUJXWVIVAKLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-[5-(morpholin-4-ylmethyl)-3-furoyl]piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22543687
• LogD (pH = 7.4): 0.09831627
• Log P: 0.10449421
• 摩尔折射率: 91.6314 cm^3
• 极化性: 34.891014 Å^3
• 极化表面积: 75.46 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: 6
• 质子供体: 0
• Log P: -0.88
• LOG S: -2.32
• 极化表面积: 75.46 Å^2
• 可自由旋转的化学键: 5