N-[7-(4-formylpiperazine-1-carbonyl)-1-methyl-2-phenyl-1H-1,3-benzodiazol-5-yl]ethane-1-sulfonamide

• ChemBase编号: 329780
• 分子式: C22H25N5O4S
• 平均质量: 455.53
• 单一同位素质量: 455.16272531
• SMILES: n1(c(nc2c1c(C(=O)N1CCN(C=O)CC1)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCS(=O)(=O)Nc1cc(C(=O)N2CCN(CC2)C=O)c2c(c1)nc(n2C)c1ccccc1
• InChI: InChI=1S/C22H25N5O4S/c1-3-32(30,31)24-17-13-18(22(29)27-11-9-26(15-28)10-12-27)20-19(14-17)23-21(25(20)2)16-7-5-4-6-8-16/h4-8,13-15,24H,3,9-12H2,1-2H3
• InChIKey: DDPHIAXECPLUQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[7-(4-formylpiperazine-1-carbonyl)-1-methyl-2-phenyl-1H-1,3-benzodiazol-5-yl]ethane-1-sulfonamide
• IUPAC传统名: N-[7-(4-formylpiperazine-1-carbonyl)-1-methyl-2-phenyl-1,3-benzodiazol-5-yl]ethanesulfonamide
• 别名: N-{7-[(4-formyl-1-piperazinyl)carbonyl]-1-methyl-2-phenyl-1H-benzimidazol-5-yl}ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 8.462268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.62749505
• LogD (pH = 7.4): 0.6799649
• Log P: 0.7133943
• 摩尔折射率: 131.225 cm^3
• 极化性: 48.186325 Å^3
• 极化表面积: 104.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.94
• 极化表面积: 104.61 Å^2
• 可自由旋转的化学键: 3