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

• ChemBase编号: 587326
• 分子式: C27H33N3O4S
• 平均质量: 495.63362
• 单一同位素质量: 495.21917755
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@@H](c2ccc(cc2)OC)C)cc(c1)NCc1c(ccc(c1)C)C)N(C)C
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)c1cc(NCc2cc(C)ccc2C)cc(c1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C27H33N3O4S/c1-18-7-8-19(2)23(13-18)17-28-24-14-22(15-26(16-24)35(32,33)30(4)5)27(31)29-20(3)21-9-11-25(34-6)12-10-21/h7-16,20,28H,17H2,1-6H3,(H,29,31)/t20-/m1/s1
• InChIKey: KRKXPOAXLMYRJL-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,5-dimethylphenyl)methyl]amino}-5-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
• IUPAC传统名: 3-{[(2,5-dimethylphenyl)methyl]amino}-5-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
• 别名: 3-[(dimethylamino)sulfonyl]-5-[(2,5-dimethylbenzyl)amino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]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): 4.3083286
• LogD (pH = 7.4): 4.308415
• Log P: 4.308416
• 摩尔折射率: 142.3678 cm^3
• 极化性: 54.00624 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: 4.92
• LOG S: -7.08
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7