ethyl 5-{[2-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)-5-oxopyrrolidin-1-yl]methyl}furan-2-carboxylate

• ChemBase编号: 467130
• 分子式: C22H28N2O5
• 平均质量: 400.46812
• 单一同位素质量: 400.19982201
• SMILES: N1(C(=O)CCC1CCNCc1cc(OC)ccc1)Cc1oc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(o1)CN1C(CCNCc2cccc(c2)OC)CCC1=O
• InChI: InChI=1S/C22H28N2O5/c1-3-28-22(26)20-9-8-19(29-20)15-24-17(7-10-21(24)25)11-12-23-14-16-5-4-6-18(13-16)27-2/h4-6,8-9,13,17,23H,3,7,10-12,14-15H2,1-2H3
• InChIKey: ZUVNHSBEOLQGRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[2-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)-5-oxopyrrolidin-1-yl]methyl}furan-2-carboxylate
• IUPAC传统名: ethyl 5-{[2-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)-5-oxopyrrolidin-1-yl]methyl}furan-2-carboxylate
• 别名: ethyl 5-[(2-{2-[(3-methoxybenzyl)amino]ethyl}-5-oxo-1-pyrrolidinyl)methyl]-2-furoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1456046
• LogD (pH = 7.4): -0.071643285
• Log P: 2.0311978
• 摩尔折射率: 109.1453 cm^3
• 极化性: 42.326893 Å^3
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.12
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 8