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

• ChemBase编号: 599031
• 分子式: C31H28FN3O3
• 平均质量: 509.5707232
• 单一同位素质量: 509.21146999
• SMILES: N1(C(=O)CCC1)c1cc(C(=O)N(Cc2ccc(OCc3cc(F)ccc3)cc2)Cc2ccncc2)ccc1
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1)CN(C(=O)c1cccc(c1)N1CCCC1=O)Cc1ccncc1
• InChI: InChI=1S/C31H28FN3O3/c32-27-6-1-4-25(18-27)22-38-29-11-9-23(10-12-29)20-34(21-24-13-15-33-16-14-24)31(37)26-5-2-7-28(19-26)35-17-3-8-30(35)36/h1-2,4-7,9-16,18-19H,3,8,17,20-22H2
• InChIKey: WMISMWAQSSJUSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-3-(2-oxopyrrolidin-1-yl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-3-(2-oxopyrrolidin-1-yl)-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-{4-[(3-fluorobenzyl)oxy]benzyl}-3-(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): 4.431198
• LogD (pH = 7.4): 4.5391755
• Log P: 4.5407953
• 摩尔折射率: 144.1645 cm^3
• 极化性: 54.716053 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: -6.5
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 9