N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-(piperazine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 375414
• 分子式: C17H25N3O5S
• 平均质量: 383.4625
• 单一同位素质量: 383.15149192
• SMILES: S(=O)(=O)(N([C@@H]1[C@@H](O)COC1)CC)c1cc(C(=O)N2CCNCC2)ccc1
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)C(=O)N1CCNCC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C17H25N3O5S/c1-2-20(15-11-25-12-16(15)21)26(23,24)14-5-3-4-13(10-14)17(22)19-8-6-18-7-9-19/h3-5,10,15-16,18,21H,2,6-9,11-12H2,1H3/t15-,16-/m0/s1
• InChIKey: FZULIHHDBZLMEL-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-(piperazine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-(piperazine-1-carbonyl)benzenesulfonamide
• 别名: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-3-(piperazin-1-ylcarbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 13.695465
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.917579
• LogD (pH = 7.4): -1.2036889
• Log P: -0.64356756
• 摩尔折射率: 97.0923 cm^3
• 极化性: 38.31631 Å^3
• 极化表面积: 99.18 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: 2
• Log P: -0.65
• LOG S: -2.75
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4