1-(2-fluoro-5-methanesulfonamidophenyl)-3-(3-methyl-1,1-dioxo-1λ6-thiolan-3-yl)urea

• ChemBase编号: 844979
• 分子式: C13H18FN3O5S2
• 平均质量: 379.4275232
• 单一同位素质量: 379.06719091
• SMILES: S1(=O)(=O)CC(NC(=O)Nc2cc(NS(=O)(=O)C)ccc2F)(CC1)C
• Canonical SMILES: O=C(NC1(C)CCS(=O)(=O)C1)Nc1cc(ccc1F)NS(=O)(=O)C
• InChI: InChI=1S/C13H18FN3O5S2/c1-13(5-6-24(21,22)8-13)16-12(18)15-11-7-9(3-4-10(11)14)17-23(2,19)20/h3-4,7,17H,5-6,8H2,1-2H3,(H2,15,16,18)
• InChIKey: LVBOELAAZRQKOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-5-methanesulfonamidophenyl)-3-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)urea
• IUPAC传统名: 1-(2-fluoro-5-methanesulfonamidophenyl)-3-(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)urea
• 别名: N-[4-fluoro-3-({[(3-methyl-1,1-dioxidotetrahydro-3-thienyl)amino]carbonyl}amino)phenyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.682887
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3224372
• LogD (pH = 7.4): -1.324415
• Log P: -1.3224119
• 摩尔折射率: 86.5832 cm^3
• 极化性: 34.242756 Å^3
• 极化表面积: 121.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.15
• LOG S: -3.15
• 极化表面积: 121.44 Å^2
• 可自由旋转的化学键: 3