ethyl 4-{[(1-oxo-1,3-dihydro-2-benzofuran-5-yl)carbamoyl]amino}piperidine-1-carboxylate

• ChemBase编号: 603040
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: N1(C(=O)OCC)CCC(NC(=O)Nc2cc3c(C(=O)OC3)cc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Nc1ccc2c(c1)COC2=O
• InChI: InChI=1S/C17H21N3O5/c1-2-24-17(23)20-7-5-12(6-8-20)18-16(22)19-13-3-4-14-11(9-13)10-25-15(14)21/h3-4,9,12H,2,5-8,10H2,1H3,(H2,18,19,22)
• InChIKey: XMXHLEPQIKGPIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(1-oxo-1,3-dihydro-2-benzofuran-5-yl)carbamoyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-({[(1-oxo-1,3-dihydro-2-benzofuran-5-yl)amino]carbonyl}amino)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 12.70546
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8855905
• LogD (pH = 7.4): 0.88558847
• Log P: 0.88559055
• 摩尔折射率: 91.1688 cm^3
• 极化性: 34.19018 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.54
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 4