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

• ChemBase编号: 851461
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: N1(CC2(c3ccccc3)CCOCC2)C(=O)CCC1CCNCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNCCC1CCC(=O)N1CC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C26H34N2O3/c1-30-24-10-7-21(8-11-24)19-27-16-13-23-9-12-25(29)28(23)20-26(14-17-31-18-15-26)22-5-3-2-4-6-22/h2-8,10-11,23,27H,9,12-20H2,1H3
• InChIKey: NRARCKVEBDQYNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[(4-methoxyphenyl)methyl]amino}ethyl)-1-[(4-phenyloxan-4-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[(4-methoxyphenyl)methyl]amino}ethyl)-1-[(4-phenyloxan-4-yl)methyl]pyrrolidin-2-one
• 别名: 5-{2-[(4-methoxybenzyl)amino]ethyl}-1-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28562352
• LogD (pH = 7.4): 0.7366281
• Log P: 2.8997836
• 摩尔折射率: 123.277 cm^3
• 极化性: 48.353027 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.24
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8