3-(1,4-diazepane-1-carbonyl)-N-[2-(1H-imidazol-4-yl)ethyl]benzene-1-sulfonamide

• ChemBase编号: 348694
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCCNCC2)ccc1)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1nc[nH]c1)N1CCNCCC1
• InChI: InChI=1S/C17H23N5O3S/c23-17(22-9-2-6-18-8-10-22)14-3-1-4-16(11-14)26(24,25)21-7-5-15-12-19-13-20-15/h1,3-4,11-13,18,21H,2,5-10H2,(H,19,20)
• InChIKey: GTUDMMJQDDBHJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,4-diazepane-1-carbonyl)-N-[2-(1H-imidazol-4-yl)ethyl]benzene-1-sulfonamide
• IUPAC传统名: 3-(1,4-diazepane-1-carbonyl)-N-[2-(1H-imidazol-4-yl)ethyl]benzenesulfonamide
• 别名: 3-(1,4-diazepan-1-ylcarbonyl)-N-[2-(1H-imidazol-4-yl)ethyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.903773
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.117159
• LogD (pH = 7.4): -1.747823
• Log P: -0.65000165
• 摩尔折射率: 99.3498 cm^3
• 极化性: 38.57247 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.75
• LOG S: -2.62
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 5