ethyl 5-({[1-(4-{[(3S)-2-oxoazepan-3-yl]carbamoyl}phenyl)piperidin-4-yl]amino}methyl)furan-2-carboxylate

• ChemBase编号: 391410
• 分子式: C26H34N4O5
• 平均质量: 482.57196
• 单一同位素质量: 482.25292021
• SMILES: c1(oc(cc1)CNC1CCN(c2ccc(C(=O)N[C@@H]3C(=O)NCCCC3)cc2)CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC1CCN(CC1)c1ccc(cc1)C(=O)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C26H34N4O5/c1-2-34-26(33)23-11-10-21(35-23)17-28-19-12-15-30(16-13-19)20-8-6-18(7-9-20)24(31)29-22-5-3-4-14-27-25(22)32/h6-11,19,22,28H,2-5,12-17H2,1H3,(H,27,32)(H,29,31)/t22-/m0/s1
• InChIKey: ZBEOWCGEUFIMES-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({[1-(4-{[(3S)-2-oxoazepan-3-yl]carbamoyl}phenyl)piperidin-4-yl]amino}methyl)furan-2-carboxylate
• IUPAC传统名: ethyl 5-({[1-(4-{[(3S)-2-oxoazepan-3-yl]carbamoyl}phenyl)piperidin-4-yl]amino}methyl)furan-2-carboxylate
• 别名: ethyl 5-[({1-[4-({[(3S)-2-oxo-3-azepanyl]amino}carbonyl)phenyl]-4-piperidinyl}amino)methyl]-2-furoate

理论计算性质

JChem

• Acid pKa: 13.87748
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.81950074
• LogD (pH = 7.4): 0.90309745
• Log P: 1.8214092
• 摩尔折射率: 132.9638 cm^3
• 极化性: 50.44022 Å^3
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.5
• LOG S: -5.27
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 7