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

• ChemBase编号: 328894
• 分子式: C29H31FN4O5
• 平均质量: 534.5786432
• 单一同位素质量: 534.22784833
• SMILES: c1(nonc1C)CN(Cc1cc(c2ccc(cc2)F)ccc1OCC(=O)NCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CNC(=O)COc2ccc(cc2CN(Cc2nonc2C)C)c2ccc(cc2)F)ccc1OC
• InChI: InChI=1S/C29H31FN4O5/c1-19-25(33-39-32-19)17-34(2)16-23-14-22(21-6-9-24(30)10-7-21)8-12-26(23)38-18-29(35)31-15-20-5-11-27(36-3)28(13-20)37-4/h5-14H,15-18H2,1-4H3,(H,31,35)
• InChIKey: OCNYXVMRTLQVJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-fluorophenyl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(4-fluorophenyl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]acetamide
• 别名: N-(3,4-dimethoxybenzyl)-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: 13.738524
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6961455
• LogD (pH = 7.4): 3.3566158
• Log P: 3.3769064
• 摩尔折射率: 145.8115 cm^3
• 极化性: 56.481052 Å^3
• 极化表面积: 98.95 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.75
• 极化表面积: 98.95 Å^2
• 可自由旋转的化学键: 10