4-acetamido-N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 396589
• 分子式: C29H26FN3O3
• 平均质量: 483.5334432
• 单一同位素质量: 483.19581993
• SMILES: N(C(=O)c1ccc(NC(=O)C)cc1)(Cc1ccc(OCc2cc(F)ccc2)cc1)Cc1ccncc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=O)N(Cc1ccncc1)Cc1ccc(cc1)OCc1cccc(c1)F
• InChI: InChI=1S/C29H26FN3O3/c1-21(34)32-27-9-7-25(8-10-27)29(35)33(19-23-13-15-31-16-14-23)18-22-5-11-28(12-6-22)36-20-24-3-2-4-26(30)17-24/h2-17H,18-20H2,1H3,(H,32,34)
• InChIKey: JWTPARUPLIHHJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-acetamido-N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: 4-acetamido-N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)benzamide
• 别名: 4-(acetylamino)-N-{4-[(3-fluorobenzyl)oxy]benzyl}-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.754077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.340129
• LogD (pH = 7.4): 4.4481063
• Log P: 4.449726
• 摩尔折射率: 138.1533 cm^3
• 极化性: 51.762577 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -6.95
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9