3-(dimethylsulfamoyl)-5-({[2-(furan-2-yl)phenyl]methyl}amino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide

• ChemBase编号: 396272
• 分子式: C29H31N3O5S
• 平均质量: 533.63854
• 单一同位素质量: 533.19844211
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@@H](c2ccc(cc2)OC)C)cc(c1)NCc1c(c2occc2)cccc1)N(C)C
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)c1cc(NCc2ccccc2c2ccco2)cc(c1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C29H31N3O5S/c1-20(21-11-13-25(36-4)14-12-21)31-29(33)23-16-24(18-26(17-23)38(34,35)32(2)3)30-19-22-8-5-6-9-27(22)28-10-7-15-37-28/h5-18,20,30H,19H2,1-4H3,(H,31,33)/t20-/m1/s1
• InChIKey: PLFWNJFHVROAMD-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylsulfamoyl)-5-({[2-(furan-2-yl)phenyl]methyl}amino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
• IUPAC传统名: 3-(dimethylsulfamoyl)-5-({[2-(furan-2-yl)phenyl]methyl}amino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
• 别名: 3-[(dimethylamino)sulfonyl]-5-{[2-(2-furyl)benzyl]amino}-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.229107
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9889607
• LogD (pH = 7.4): 3.9890442
• Log P: 3.9890451
• 摩尔折射率: 149.8125 cm^3
• 极化性: 58.290543 Å^3
• 极化表面积: 100.88 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: 2
• Log P: 4.94
• LOG S: -7.19
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 8