N-[1-ethyl-7-(4-formylpiperazine-1-carbonyl)-2-methyl-1H-1,3-benzodiazol-5-yl]benzenesulfonamide

• ChemBase编号: 416932
• 分子式: C22H25N5O4S
• 平均质量: 455.53
• 单一同位素质量: 455.16272531
• SMILES: S(=O)(=O)(Nc1cc2c(c(C(=O)N3CCN(C=O)CC3)c1)n(c(n2)C)CC)c1ccccc1
• Canonical SMILES: O=CN1CCN(CC1)C(=O)c1cc(cc2c1n(CC)c(n2)C)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C22H25N5O4S/c1-3-27-16(2)23-20-14-17(24-32(30,31)18-7-5-4-6-8-18)13-19(21(20)27)22(29)26-11-9-25(15-28)10-12-26/h4-8,13-15,24H,3,9-12H2,1-2H3
• InChIKey: LUMPVHSZGTXBAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.576382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22061856
• LogD (pH = 7.4): 0.5598201
• Log P: 0.64037114
• 摩尔折射率: 120.5893 cm^3
• 极化性: 47.41241 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: 1.56
• LOG S: -2.75
• 极化表面积: 104.61 Å^2
• 可自由旋转的化学键: 3