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

• ChemBase编号: 606712
• 分子式: C32H30FN3O3
• 平均质量: 523.5973032
• 单一同位素质量: 523.22712006
• SMILES: N(C(=O)c1ccc(N2C(=O)CCC2)cc1)(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)c1ccc(cc1)N1CCCC1=O)Cc1ccncc1
• InChI: InChI=1S/C32H30FN3O3/c33-28-10-6-24(7-11-28)16-20-39-30-4-1-3-26(21-30)23-35(22-25-14-17-34-18-15-25)32(38)27-8-12-29(13-9-27)36-19-2-5-31(36)37/h1,3-4,6-15,17-18,21H,2,5,16,19-20,22-23H2
• InChIKey: JSYOOPAXMXEBMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.719859
• LogD (pH = 7.4): 4.827837
• Log P: 4.8294563
• 摩尔折射率: 148.9195 cm^3
• 极化性: 56.483833 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.82
• LOG S: -6.69
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 10