N-({4-hydroxy-1-[(1-methyl-1H-imidazol-2-yl)methyl]azepan-4-yl}methyl)thiophene-2-sulfonamide

• ChemBase编号: 656798
• 分子式: C16H24N4O3S2
• 平均质量: 384.51676
• 单一同位素质量: 384.12898265
• SMILES: S(=O)(=O)(c1sccc1)NCC1(CCN(Cc2n(ccn2)C)CCC1)O
• Canonical SMILES: Cn1ccnc1CN1CCCC(CC1)(O)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C16H24N4O3S2/c1-19-10-7-17-14(19)12-20-8-3-5-16(21,6-9-20)13-18-25(22,23)15-4-2-11-24-15/h2,4,7,10-11,18,21H,3,5-6,8-9,12-13H2,1H3
• InChIKey: FQXIESUOJAFVHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-hydroxy-1-[(1-methyl-1H-imidazol-2-yl)methyl]azepan-4-yl}methyl)thiophene-2-sulfonamide
• IUPAC传统名: N-({4-hydroxy-1-[(1-methylimidazol-2-yl)methyl]azepan-4-yl}methyl)thiophene-2-sulfonamide
• 别名: N-({4-hydroxy-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-azepanyl}methyl)-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.795699
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.84408265
• LogD (pH = 7.4): 0.30485246
• Log P: 0.3425428
• 摩尔折射率: 97.447 cm^3
• 极化性: 38.671757 Å^3
• 极化表面积: 87.46 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: 2
• Log P: 0.2
• LOG S: -1.17
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5