5-{3-[(2-fluoroethyl)carbamoyl]benzenesulfonamidomethyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 513325
• 分子式: C16H18FN3O5S
• 平均质量: 383.3946232
• 单一同位素质量: 383.09511991
• SMILES: S(=O)(=O)(NCc1oc(C(=O)NC)cc1)c1cc(C(=O)NCCF)ccc1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)NCc1ccc(o1)C(=O)NC
• InChI: InChI=1S/C16H18FN3O5S/c1-18-16(22)14-6-5-12(25-14)10-20-26(23,24)13-4-2-3-11(9-13)15(21)19-8-7-17/h2-6,9,20H,7-8,10H2,1H3,(H,18,22)(H,19,21)
• InChIKey: CXIJKKPSMQFVLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(2-fluoroethyl)carbamoyl]benzenesulfonamidomethyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-{3-[(2-fluoroethyl)carbamoyl]benzenesulfonamidomethyl}-N-methylfuran-2-carboxamide
• 别名: 5-({[(3-{[(2-fluoroethyl)amino]carbonyl}phenyl)sulfonyl]amino}methyl)-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 9.86306
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.14272077
• LogD (pH = 7.4): -0.14402622
• Log P: -0.14270398
• 摩尔折射率: 92.544 cm^3
• 极化性: 35.02752 Å^3
• 极化表面积: 117.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.03
• LOG S: -3.33
• 极化表面积: 117.51 Å^2
• 可自由旋转的化学键: 7