3-fluoro-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 551491
• 分子式: C26H28FN3O3
• 平均质量: 449.5172232
• 单一同位素质量: 449.21146999
• SMILES: N(C(=O)c1cc(F)ccc1)(Cc1cc(OCCN2CCOCC2)ccc1)Cc1ncccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C26H28FN3O3/c27-23-7-4-6-22(18-23)26(31)30(20-24-8-1-2-10-28-24)19-21-5-3-9-25(17-21)33-16-13-29-11-14-32-15-12-29/h1-10,17-18H,11-16,19-20H2
• InChIKey: HLICXWCQKDMRAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 3-fluoro-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: 3-fluoro-N-{3-[2-(4-morpholinyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1671972
• LogD (pH = 7.4): 3.2968078
• Log P: 3.3691587
• 摩尔折射率: 125.2491 cm^3
• 极化性: 47.998577 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.61
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9