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

• ChemBase编号: 408393
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C(=O)CCC1CCNCc1ccc(cc1)OC)Cc1cc(ccc1)C
• Canonical SMILES: COc1ccc(cc1)CNCCC1CCC(=O)N1Cc1cccc(c1)C
• InChI: InChI=1S/C22H28N2O2/c1-17-4-3-5-19(14-17)16-24-20(8-11-22(24)25)12-13-23-15-18-6-9-21(26-2)10-7-18/h3-7,9-10,14,20,23H,8,11-13,15-16H2,1-2H3
• InChIKey: GDAJSLUWDMXWQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.018680586
• LogD (pH = 7.4): 1.0409391
• Log P: 3.2040865
• 摩尔折射率: 105.1442 cm^3
• 极化性: 40.953815 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -3.11
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7