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

• ChemBase编号: 357257
• 分子式: C26H33FN2O3
• 平均质量: 440.5502232
• 单一同位素质量: 440.24752115
• SMILES: N1(CC2(c3ccccc3)CCOCC2)C(=O)CCC1CCNCCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCNCCC1CCC(=O)N1CC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C26H33FN2O3/c27-22-6-9-24(10-7-22)32-19-16-28-15-12-23-8-11-25(30)29(23)20-26(13-17-31-18-14-26)21-4-2-1-3-5-21/h1-7,9-10,23,28H,8,11-20H2
• InChIKey: MMRQXSHZZFODLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[(4-phenyloxan-4-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-[(4-phenyloxan-4-yl)methyl]pyrrolidin-2-one
• 别名: 5-(2-{[2-(4-fluorophenoxy)ethyl]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): -0.05348095
• LogD (pH = 7.4): 1.0400449
• Log P: 3.1197333
• 摩尔折射率: 122.9698 cm^3
• 极化性: 48.001793 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -3.73
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 10