3-(cyclobutylamino)-5-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide

• ChemBase编号: 404475
• 分子式: C22H29N3O4S
• 平均质量: 431.54836
• 单一同位素质量: 431.18787742
• SMILES: S(=O)(=O)(c1cc(cc(C(=O)N[C@@H](c2ccc(cc2)OC)C)c1)NC1CCC1)N(C)C
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)c1cc(NC2CCC2)cc(c1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C22H29N3O4S/c1-15(16-8-10-20(29-4)11-9-16)23-22(26)17-12-19(24-18-6-5-7-18)14-21(13-17)30(27,28)25(2)3/h8-15,18,24H,5-7H2,1-4H3,(H,23,26)/t15-/m1/s1
• InChIKey: BNHPNBKJCOYAHH-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclobutylamino)-5-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
• IUPAC传统名: 3-(cyclobutylamino)-5-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
• 别名: 3-(cyclobutylamino)-5-[(dimethylamino)sulfonyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.230549
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4663355
• LogD (pH = 7.4): 2.467222
• Log P: 2.4672332
• 摩尔折射率: 119.485 cm^3
• 极化性: 45.69831 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.43
• LOG S: -5.39
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6