4-fluoro-N-{[4-hydroxy-1-(1H-imidazol-4-ylmethyl)azepan-4-yl]methyl}benzene-1-sulfonamide

• ChemBase编号: 554942
• 分子式: C17H23FN4O3S
• 平均质量: 382.4529232
• 单一同位素质量: 382.14748984
• SMILES: S(=O)(=O)(NCC1(CCN(Cc2nc[nH]c2)CCC1)O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)NCC1(O)CCCN(CC1)Cc1nc[nH]c1
• InChI: InChI=1S/C17H23FN4O3S/c18-14-2-4-16(5-3-14)26(24,25)21-12-17(23)6-1-8-22(9-7-17)11-15-10-19-13-20-15/h2-5,10,13,21,23H,1,6-9,11-12H2,(H,19,20)
• InChIKey: PWGZAMGUSLPRDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{[4-hydroxy-1-(1H-imidazol-4-ylmethyl)azepan-4-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 4-fluoro-N-{[4-hydroxy-1-(1H-imidazol-4-ylmethyl)azepan-4-yl]methyl}benzenesulfonamide
• 别名: 4-fluoro-N-{[4-hydroxy-1-(1H-imidazol-4-ylmethyl)-4-azepanyl]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.751667
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0993053
• LogD (pH = 7.4): 0.21189488
• Log P: 0.41096509
• 摩尔折射率: 96.6518 cm^3
• 极化性: 37.89578 Å^3
• 极化表面积: 98.32 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: 0.18
• LOG S: -1.13
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 5