N-[2-(2-fluorophenyl)ethyl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 456547
• 分子式: C19H21FN2O3S
• 平均质量: 376.4450432
• 单一同位素质量: 376.12569176
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCCC2)ccc1)NCCc1c(F)cccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1ccccc1F)N1CCCC1
• InChI: InChI=1S/C19H21FN2O3S/c20-18-9-2-1-6-15(18)10-11-21-26(24,25)17-8-5-7-16(14-17)19(23)22-12-3-4-13-22/h1-2,5-9,14,21H,3-4,10-13H2
• InChIKey: KHKJIOZIBGAPIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)ethyl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-[2-(2-fluorophenyl)ethyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
• 别名: N-[2-(2-fluorophenyl)ethyl]-3-(pyrrolidin-1-ylcarbonyl)benzenesulfonamide

理论计算性质

JChem

• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.880627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6625626
• LogD (pH = 7.4): 2.661309
• Log P: 2.6625788
• 摩尔折射率: 99.1094 cm^3
• 极化性: 38.043354 Å^3

Provided by Chembridge

• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.88