4-[2-(4-chlorophenyl)morpholin-4-yl]-4-oxobutane-1-sulfonamide

• ChemBase编号: 556433
• 分子式: C14H19ClN2O4S
• 平均质量: 346.82966
• 单一同位素质量: 346.07540578
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C14H19ClN2O4S/c15-12-5-3-11(4-6-12)13-10-17(7-8-21-13)14(18)2-1-9-22(16,19)20/h3-6,13H,1-2,7-10H2,(H2,16,19,20)
• InChIKey: ZNKAWLBZFSEFMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-chlorophenyl)morpholin-4-yl]-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-[2-(4-chlorophenyl)morpholin-4-yl]-4-oxobutane-1-sulfonamide
• 别名: 4-[2-(4-chlorophenyl)morpholin-4-yl]-4-oxobutane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.700947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43079054
• LogD (pH = 7.4): 0.43077165
• Log P: 0.43079087
• 摩尔折射率: 83.5074 cm^3
• 极化性: 33.51352 Å^3
• 极化表面积: 89.7 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: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.88
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 5