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

• ChemBase编号: 347463
• 分子式: C27H22F2N2O2
• 平均质量: 444.4725864
• 单一同位素质量: 444.16493439
• SMILES: N(C(=O)c1ccc(cc1)F)(Cc1ccc(OCc2cc(F)ccc2)cc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)N(Cc1ccncc1)Cc1ccc(cc1)OCc1cccc(c1)F
• InChI: InChI=1S/C27H22F2N2O2/c28-24-8-6-23(7-9-24)27(32)31(18-21-12-14-30-15-13-21)17-20-4-10-26(11-5-20)33-19-22-2-1-3-25(29)16-22/h1-16H,17-19H2
• InChIKey: GTRBHMFMYIYOJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.2451205
• LogD (pH = 7.4): 5.3530984
• Log P: 5.3547177
• 摩尔折射率: 123.5067 cm^3
• 极化性: 46.540203 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.49
• LOG S: -6.5
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8