3-(dimethylsulfamoyl)-N-methyl-5-[(3-phenylbutyl)amino]-N-[1-(pyridin-2-yl)ethyl]benzamide

• ChemBase编号: 736772
• 分子式: C27H34N4O3S
• 平均质量: 494.64886
• 单一同位素质量: 494.23516197
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C(c2ncccc2)C)C)cc(c1)NCCC(c1ccccc1)C)N(C)C
• Canonical SMILES: CN(C(=O)c1cc(NCCC(c2ccccc2)C)cc(c1)S(=O)(=O)N(C)C)C(c1ccccn1)C
• InChI: InChI=1S/C27H34N4O3S/c1-20(22-11-7-6-8-12-22)14-16-28-24-17-23(18-25(19-24)35(33,34)30(3)4)27(32)31(5)21(2)26-13-9-10-15-29-26/h6-13,15,17-21,28H,14,16H2,1-5H3
• InChIKey: ATQCMIQISPHUPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylsulfamoyl)-N-methyl-5-[(3-phenylbutyl)amino]-N-[1-(pyridin-2-yl)ethyl]benzamide
• IUPAC传统名: 3-(dimethylsulfamoyl)-N-methyl-5-[(3-phenylbutyl)amino]-N-[1-(pyridin-2-yl)ethyl]benzamide
• 别名: 3-[(dimethylamino)sulfonyl]-N-methyl-5-[(3-phenylbutyl)amino]-N-[1-(2-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6832693
• LogD (pH = 7.4): 3.6989548
• Log P: 3.6991582
• 摩尔折射率: 142.0195 cm^3
• 极化性: 54.353237 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.96
• LOG S: -6.63
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 9