3-(dimethylsulfamoyl)-5-{[(5-ethylfuran-2-yl)methyl]amino}-N-[3-(1H-imidazol-1-yl)propyl]benzamide

• ChemBase编号: 461553
• 分子式: C22H29N5O4S
• 平均质量: 459.56176
• 单一同位素质量: 459.19402543
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2cncc2)cc(c1)NCc1oc(cc1)CC)N(C)C
• Canonical SMILES: CCc1ccc(o1)CNc1cc(cc(c1)S(=O)(=O)N(C)C)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C22H29N5O4S/c1-4-19-6-7-20(31-19)15-25-18-12-17(13-21(14-18)32(29,30)26(2)3)22(28)24-8-5-10-27-11-9-23-16-27/h6-7,9,11-14,16,25H,4-5,8,10,15H2,1-3H3,(H,24,28)
• InChIKey: AGDKJEJNRFWLOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylsulfamoyl)-5-{[(5-ethylfuran-2-yl)methyl]amino}-N-[3-(1H-imidazol-1-yl)propyl]benzamide
• IUPAC传统名: 3-(dimethylsulfamoyl)-5-{[(5-ethylfuran-2-yl)methyl]amino}-N-[3-(imidazol-1-yl)propyl]benzamide
• 别名: 3-[(dimethylamino)sulfonyl]-5-{[(5-ethyl-2-furyl)methyl]amino}-N-[3-(1H-imidazol-1-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.128106
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5145623
• LogD (pH = 7.4): 0.9787477
• Log P: 1.0474133
• 摩尔折射率: 125.6613 cm^3
• 极化性: 47.143494 Å^3
• 极化表面积: 109.47 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: 2.23
• LOG S: -6.08
• 极化表面积: 109.47 Å^2
• 可自由旋转的化学键: 9