1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-5-(2-{[(4-methoxyphenyl)methyl]amino}ethyl)pyrrolidin-2-one

• ChemBase编号: 390802
• 分子式: C24H32N2O5
• 平均质量: 428.52128
• 单一同位素质量: 428.23112213
• SMILES: N1(C(=O)CCC1CCNCc1ccc(cc1)OC)CC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1ccc(cc1)CNCCC1CCC(=O)N1CC(COc1cccc(c1)OC)O
• InChI: InChI=1S/C24H32N2O5/c1-29-21-9-6-18(7-10-21)15-25-13-12-19-8-11-24(28)26(19)16-20(27)17-31-23-5-3-4-22(14-23)30-2/h3-7,9-10,14,19-20,25,27H,8,11-13,15-17H2,1-2H3
• InChIKey: PEOBRYCMRMMGBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-5-(2-{[(4-methoxyphenyl)methyl]amino}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-5-(2-{[(4-methoxyphenyl)methyl]amino}ethyl)pyrrolidin-2-one
• 别名: 1-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-5-{2-[(4-methoxybenzyl)amino]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.059516
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3631716
• LogD (pH = 7.4): -0.3409197
• Log P: 1.8222355
• 摩尔折射率: 118.4683 cm^3
• 极化性: 46.67633 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.73
• LOG S: -2.32
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 10