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

• ChemBase编号: 466300
• 分子式: C30H27FN4O3
• 平均质量: 510.5587832
• 单一同位素质量: 510.20671896
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(Cc2ccc(OCc3cc(F)ccc3)cc2)Cc2ccncc2)ccc1
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1)CN(C(=O)c1cccc(c1)N1CCNC1=O)Cc1ccncc1
• InChI: InChI=1S/C30H27FN4O3/c31-26-5-1-3-24(17-26)21-38-28-9-7-22(8-10-28)19-34(20-23-11-13-32-14-12-23)29(36)25-4-2-6-27(18-25)35-16-15-33-30(35)37/h1-14,17-18H,15-16,19-21H2,(H,33,37)
• InChIKey: WMDJHQVUUFUXDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9228005
• LogD (pH = 7.4): 4.0307784
• Log P: 4.0323977
• 摩尔折射率: 142.8736 cm^3
• 极化性: 54.01604 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 3.36
• LOG S: -7.27
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 9