N-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-4-(2-oxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 470009
• 分子式: C31H28FN3O3
• 平均质量: 509.5707232
• 单一同位素质量: 509.21146999
• SMILES: N(C(=O)c1ccc(N2C(=O)CCC2)cc1)(Cc1cnccc1)Cc1ccc(OCc2ccc(F)cc2)cc1
• Canonical SMILES: Fc1ccc(cc1)COc1ccc(cc1)CN(C(=O)c1ccc(cc1)N1CCCC1=O)Cc1cccnc1
• InChI: InChI=1S/C31H28FN3O3/c32-27-11-5-24(6-12-27)22-38-29-15-7-23(8-16-29)20-34(21-25-3-1-17-33-19-25)31(37)26-9-13-28(14-10-26)35-18-2-4-30(35)36/h1,3,5-17,19H,2,4,18,20-22H2
• InChIKey: RUOGHTZDNHDOCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-4-(2-oxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: N-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-4-(2-oxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: N-{4-[(4-fluorobenzyl)oxy]benzyl}-4-(2-oxo-1-pyrrolidinyl)-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.468544
• LogD (pH = 7.4): 4.539786
• Log P: 4.5407953
• 摩尔折射率: 144.1645 cm^3
• 极化性: 54.716156 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.49
• LOG S: -6.57
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 9