S-[3-(azetidine-1-carbonyl)phenyl]-N-ethyl-4-hydroxybutane-1-sulfonamido

• ChemBase编号: 686506
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC2)ccc1)N(CC)CCCCO
• Canonical SMILES: OCCCCN(S(=O)(=O)c1cccc(c1)C(=O)N1CCC1)CC
• InChI: InChI=1S/C16H24N2O4S/c1-2-18(11-3-4-12-19)23(21,22)15-8-5-7-14(13-15)16(20)17-9-6-10-17/h5,7-8,13,19H,2-4,6,9-12H2,1H3
• InChIKey: DMWRWUZGNOIFSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: S-[3-(azetidine-1-carbonyl)phenyl]-N-ethyl-4-hydroxybutane-1-sulfonamido
• IUPAC传统名: S-[3-(azetidine-1-carbonyl)phenyl]-N-ethyl-4-hydroxybutane-1-sulfonamido
• 别名: 3-(azetidin-1-ylcarbonyl)-N-ethyl-N-(4-hydroxybutyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 15.972499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4570842
• LogD (pH = 7.4): 0.4570843
• Log P: 0.4570843
• 摩尔折射率: 90.3284 cm^3
• 极化性: 34.941208 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.29
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 7