3-fluoro-N-{2-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]propyl}benzamide

• ChemBase编号: 387153
• 分子式: C22H25FN4O3
• 平均质量: 412.4573032
• 单一同位素质量: 412.1910689
• SMILES: c1(nonc1C)CN(Cc1cc(OC(CNC(=O)c2cc(F)ccc2)C)ccc1)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1cccc(c1)OC(CNC(=O)c1cccc(c1)F)C
• InChI: InChI=1S/C22H25FN4O3/c1-15(12-24-22(28)18-7-5-8-19(23)11-18)29-20-9-4-6-17(10-20)13-27(3)14-21-16(2)25-30-26-21/h4-11,15H,12-14H2,1-3H3,(H,24,28)
• InChIKey: MHRVFYPIPLJFFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{2-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]propyl}benzamide
• IUPAC传统名: 3-fluoro-N-{2-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]propyl}benzamide
• 别名: 3-fluoro-N-{2-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]propyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.298172
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7389448
• LogD (pH = 7.4): 2.6739902
• Log P: 2.718446
• 摩尔折射率: 112.8157 cm^3
• 极化性: 42.166286 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.11
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 9