2-[2-(azepan-1-ylmethyl)-4-(pyrimidin-2-yl)phenoxy]-N-[(4-fluorophenyl)methyl]acetamide

• ChemBase编号: 497774
• 分子式: C26H29FN4O2
• 平均质量: 448.5324632
• 单一同位素质量: 448.22745441
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)NCc1ccc(F)cc1)CN1CCCCCC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)COc1ccc(cc1CN1CCCCCC1)c1ncccn1
• InChI: InChI=1S/C26H29FN4O2/c27-23-9-6-20(7-10-23)17-30-25(32)19-33-24-11-8-21(26-28-12-5-13-29-26)16-22(24)18-31-14-3-1-2-4-15-31/h5-13,16H,1-4,14-15,17-19H2,(H,30,32)
• InChIKey: LYUAWTNKAAUXNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(azepan-1-ylmethyl)-4-(pyrimidin-2-yl)phenoxy]-N-[(4-fluorophenyl)methyl]acetamide
• IUPAC传统名: 2-[2-(azepan-1-ylmethyl)-4-(pyrimidin-2-yl)phenoxy]-N-[(4-fluorophenyl)methyl]acetamide
• 别名: 2-[2-(1-azepanylmethyl)-4-(2-pyrimidinyl)phenoxy]-N-(4-fluorobenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.446519
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0404727
• LogD (pH = 7.4): 2.7582555
• Log P: 4.190176
• 摩尔折射率: 137.5148 cm^3
• 极化性: 49.145405 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 4.19
• LOG S: -5.0
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8