3-fluoro-4-{4-[1-(morpholin-4-yl)ethyl]phenyl}benzene-1-sulfonamide

• ChemBase编号: 729506
• 分子式: C18H21FN2O3S
• 平均质量: 364.4343432
• 单一同位素质量: 364.12569176
• SMILES: S(=O)(=O)(c1cc(c(cc1)c1ccc(C(N2CCOCC2)C)cc1)F)N
• Canonical SMILES: Fc1cc(ccc1c1ccc(cc1)C(N1CCOCC1)C)S(=O)(=O)N
• InChI: InChI=1S/C18H21FN2O3S/c1-13(21-8-10-24-11-9-21)14-2-4-15(5-3-14)17-7-6-16(12-18(17)19)25(20,22)23/h2-7,12-13H,8-11H2,1H3,(H2,20,22,23)
• InChIKey: YYKREDDKKROAHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-{4-[1-(morpholin-4-yl)ethyl]phenyl}benzene-1-sulfonamide
• IUPAC传统名: 3-fluoro-4-{4-[1-(morpholin-4-yl)ethyl]phenyl}benzenesulfonamide
• 别名: 2-fluoro-4'-(1-morpholin-4-ylethyl)biphenyl-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.52311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52954996
• LogD (pH = 7.4): 2.1588898
• Log P: 2.5086753
• 摩尔折射率: 95.6045 cm^3
• 极化性: 38.73622 Å^3
• 极化表面积: 72.63 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.1
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 4