3-(dimethylsulfamoyl)-N-[3-(1H-imidazol-1-yl)propyl]-5-{[(3-methoxyphenyl)methyl]amino}benzamide

• ChemBase编号: 545682
• 分子式: C23H29N5O4S
• 平均质量: 471.57246
• 单一同位素质量: 471.19402543
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2cncc2)cc(c1)NCc1cc(OC)ccc1)N(C)C
• Canonical SMILES: COc1cccc(c1)CNc1cc(cc(c1)S(=O)(=O)N(C)C)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C23H29N5O4S/c1-27(2)33(30,31)22-14-19(23(29)25-8-5-10-28-11-9-24-17-28)13-20(15-22)26-16-18-6-4-7-21(12-18)32-3/h4,6-7,9,11-15,17,26H,5,8,10,16H2,1-3H3,(H,25,29)
• InChIKey: CKSKEHOSOLMFGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylsulfamoyl)-N-[3-(1H-imidazol-1-yl)propyl]-5-{[(3-methoxyphenyl)methyl]amino}benzamide
• IUPAC传统名: 3-(dimethylsulfamoyl)-N-[3-(imidazol-1-yl)propyl]-5-{[(3-methoxyphenyl)methyl]amino}benzamide
• 别名: 3-[(dimethylamino)sulfonyl]-N-[3-(1H-imidazol-1-yl)propyl]-5-[(3-methoxybenzyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 14.130302
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5744864
• LogD (pH = 7.4): 1.0387452
• Log P: 1.1074117
• 摩尔折射率: 130.0599 cm^3
• 极化性: 49.166203 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.95
• LOG S: -5.68
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 9