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

• ChemBase编号: 785158
• 分子式: C26H31N3O4S
• 平均质量: 481.60704
• 单一同位素质量: 481.20352749
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@@H](c2ccc(cc2)OC)C)cc(c1)NCc1c(C)cccc1)N(C)C
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)c1cc(NCc2ccccc2C)cc(c1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C26H31N3O4S/c1-18-8-6-7-9-21(18)17-27-23-14-22(15-25(16-23)34(31,32)29(3)4)26(30)28-19(2)20-10-12-24(33-5)13-11-20/h6-16,19,27H,17H2,1-5H3,(H,28,30)/t19-/m1/s1
• InChIKey: NVEHMFQFIDURQC-LJQANCHMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.229121
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.794907
• LogD (pH = 7.4): 3.7949934
• Log P: 3.7949946
• 摩尔折射率: 137.3266 cm^3
• 极化性: 52.24298 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.42
• LOG S: -6.53
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7