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

• ChemBase编号: 380544
• 分子式: C29H29FN4O3
• 平均质量: 500.5639632
• 单一同位素质量: 500.22236903
• SMILES: c1(nonc1C)CN(Cc1cc(c2ccc(cc2)F)ccc1OCC(=O)Nc1cc2c(cc1)CCC2)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)CCC2)COc1ccc(cc1CN(Cc1nonc1C)C)c1ccc(cc1)F
• InChI: InChI=1S/C29H29FN4O3/c1-19-27(33-37-32-19)17-34(2)16-24-14-23(21-6-10-25(30)11-7-21)9-13-28(24)36-18-29(35)31-26-12-8-20-4-3-5-22(20)15-26/h6-15H,3-5,16-18H2,1-2H3,(H,31,35)
• InChIKey: NITXSEJRQFEEAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]acetamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]acetamide
• 别名: N-(2,3-dihydro-1H-inden-5-yl)-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: 12.6578045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3122745
• LogD (pH = 7.4): 4.9727373
• Log P: 4.9930296
• 摩尔折射率: 142.7121 cm^3
• 极化性: 54.220047 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.2
• LOG S: -6.41
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 9