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

• ChemBase编号: 389567
• 分子式: C23H25F3N4O3
• 平均质量: 462.4648096
• 单一同位素质量: 462.18787534
• SMILES: c1(nonc1C)CN(Cc1cc(OC(CNC(=O)c2ccc(C(F)(F)F)cc2)C)ccc1)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1cccc(c1)OC(CNC(=O)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C23H25F3N4O3/c1-15(12-27-22(31)18-7-9-19(10-8-18)23(24,25)26)32-20-6-4-5-17(11-20)13-30(3)14-21-16(2)28-33-29-21/h4-11,15H,12-14H2,1-3H3,(H,27,31)
• InChIKey: LXIDZTSTFOHGGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.716568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4740913
• LogD (pH = 7.4): 3.4091368
• Log P: 3.4535925
• 摩尔折射率: 118.573 cm^3
• 极化性: 43.572605 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.21
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 9