4-fluoro-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 784832
• 分子式: C24H25FN2O2
• 平均质量: 392.4659032
• 单一同位素质量: 392.19000627
• SMILES: N(C(=O)c1ccc(cc1)F)(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1
• Canonical SMILES: CC(COc1ccc(cc1)CN(C(=O)c1ccc(cc1)F)Cc1ccncc1)C
• InChI: InChI=1S/C24H25FN2O2/c1-18(2)17-29-23-9-3-19(4-10-23)15-27(16-20-11-13-26-14-12-20)24(28)21-5-7-22(25)8-6-21/h3-14,18H,15-17H2,1-2H3
• InChIKey: JAKUDGPDUPSKDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: 4-fluoro-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)benzamide
• 别名: 4-fluoro-N-(4-isobutoxybenzyl)-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): 4.6222486
• LogD (pH = 7.4): 4.7302265
• Log P: 4.731846
• 摩尔折射率: 112.4219 cm^3
• 极化性: 42.815437 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.04
• LOG S: -5.54
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7