3-(dimethylsulfamoyl)-N-[3-(1H-imidazol-1-yl)propyl]-5-[(thiophen-3-ylmethyl)amino]benzamide

• ChemBase编号: 699231
• 分子式: C20H25N5O3S2
• 平均质量: 447.5742
• 单一同位素质量: 447.13988169
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2cncc2)cc(c1)NCc1cscc1)N(C)C
• Canonical SMILES: O=C(c1cc(NCc2ccsc2)cc(c1)S(=O)(=O)N(C)C)NCCCn1ccnc1
• InChI: InChI=1S/C20H25N5O3S2/c1-24(2)30(27,28)19-11-17(10-18(12-19)23-13-16-4-9-29-14-16)20(26)22-5-3-7-25-8-6-21-15-25/h4,6,8-12,14-15,23H,3,5,7,13H2,1-2H3,(H,22,26)
• InChIKey: PAVVJXKZXMJEGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylsulfamoyl)-N-[3-(1H-imidazol-1-yl)propyl]-5-[(thiophen-3-ylmethyl)amino]benzamide
• IUPAC传统名: 3-(dimethylsulfamoyl)-N-[3-(imidazol-1-yl)propyl]-5-[(thiophen-3-ylmethyl)amino]benzamide
• 别名: 3-[(dimethylamino)sulfonyl]-N-[3-(1H-imidazol-1-yl)propyl]-5-[(3-thienylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 14.130273
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5126048
• LogD (pH = 7.4): 0.97685844
• Log P: 1.045525
• 摩尔折射率: 120.7025 cm^3
• 极化性: 45.329575 Å^3
• 极化表面积: 96.33 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: 6
• 质子供体: 2
• Log P: 1.68
• LOG S: -5.8
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 9