3-(4-ethylpiperazine-1-carbonyl)-N-(oxolan-3-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 561833
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCN(CC2)CC)ccc1)NCC1COCC1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)NCC1COCC1
• InChI: InChI=1S/C18H27N3O4S/c1-2-20-7-9-21(10-8-20)18(22)16-4-3-5-17(12-16)26(23,24)19-13-15-6-11-25-14-15/h3-5,12,15,19H,2,6-11,13-14H2,1H3
• InChIKey: MSZNWDROHRUTLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethylpiperazine-1-carbonyl)-N-(oxolan-3-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 3-(4-ethylpiperazine-1-carbonyl)-N-(oxolan-3-ylmethyl)benzenesulfonamide
• 别名: 3-[(4-ethylpiperazin-1-yl)carbonyl]-N-(tetrahydrofuran-3-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.880918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.177114
• LogD (pH = 7.4): 0.17940244
• Log P: 0.32364753
• 摩尔折射率: 101.3768 cm^3
• 极化性: 39.490356 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 0.04
• LOG S: -3.33
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5