2-[4-(4-fluorophenyl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-N-[(2-fluorophenyl)methyl]acetamide

• ChemBase编号: 347937
• 分子式: C27H26F2N4O3
• 平均质量: 492.5171464
• 单一同位素质量: 492.19729715
• SMILES: c1(nonc1C)CN(Cc1cc(c2ccc(cc2)F)ccc1OCC(=O)NCc1c(F)cccc1)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1cc(ccc1OCC(=O)NCc1ccccc1F)c1ccc(cc1)F
• InChI: InChI=1S/C27H26F2N4O3/c1-18-25(32-36-31-18)16-33(2)15-22-13-20(19-7-10-23(28)11-8-19)9-12-26(22)35-17-27(34)30-14-21-5-3-4-6-24(21)29/h3-13H,14-17H2,1-2H3,(H,30,34)
• InChIKey: ULGWWLBSPLKSCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-fluorophenyl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-N-[(2-fluorophenyl)methyl]acetamide
• IUPAC传统名: 2-[4-(4-fluorophenyl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-N-[(2-fluorophenyl)methyl]acetamide
• 别名: N-(2-fluorobenzyl)-2-{[4'-fluoro-3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-4-biphenylyl]oxy}acetamide

理论计算性质

JChem

• Acid pKa: 13.13311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.15419
• LogD (pH = 7.4): 3.8146598
• Log P: 3.834951
• 摩尔折射率: 133.1015 cm^3
• 极化性: 51.103207 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: 4.35
• LOG S: -5.18
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 10