3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-(2-fluoro-5-methanesulfonamidophenyl)urea

• ChemBase编号: 543072
• 分子式: C16H21FN4O4S
• 平均质量: 384.4257432
• 单一同位素质量: 384.12675439
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCC(c2occc2)N(C)C)c(cc1)F)C
• Canonical SMILES: O=C(Nc1cc(ccc1F)NS(=O)(=O)C)NCC(c1ccco1)N(C)C
• InChI: InChI=1S/C16H21FN4O4S/c1-21(2)14(15-5-4-8-25-15)10-18-16(22)19-13-9-11(6-7-12(13)17)20-26(3,23)24/h4-9,14,20H,10H2,1-3H3,(H2,18,19,22)
• InChIKey: LZALRFFBJDQMRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-(2-fluoro-5-methanesulfonamidophenyl)urea
• IUPAC传统名: 3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-(2-fluoro-5-methanesulfonamidophenyl)urea
• 别名: N-{3-[({[2-(dimethylamino)-2-(2-furyl)ethyl]amino}carbonyl)amino]-4-fluorophenyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.6860695
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4966142
• LogD (pH = 7.4): 0.13255645
• Log P: 0.48005918
• 摩尔折射率: 96.0868 cm^3
• 极化性: 36.797855 Å^3
• 极化表面积: 103.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.74
• LOG S: -3.49
• 极化表面积: 103.68 Å^2
• 可自由旋转的化学键: 6