N-(2-fluoro-5-{[(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)carbamoyl]amino}phenyl)acetamide

• ChemBase编号: 381643
• 分子式: C16H19FN4O2S2
• 平均质量: 382.4760632
• 单一同位素质量: 382.09334609
• SMILES: n1c(scc1CCNC(=O)Nc1cc(NC(=O)C)c(cc1)F)CSC
• Canonical SMILES: CSCc1scc(n1)CCNC(=O)Nc1ccc(c(c1)NC(=O)C)F
• InChI: InChI=1S/C16H19FN4O2S2/c1-10(22)19-14-7-11(3-4-13(14)17)21-16(23)18-6-5-12-8-25-15(20-12)9-24-2/h3-4,7-8H,5-6,9H2,1-2H3,(H,19,22)(H2,18,21,23)
• InChIKey: BAQNSLNCVNOBAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-5-{[(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)carbamoyl]amino}phenyl)acetamide
• IUPAC传统名: N-(2-fluoro-5-{[(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)carbamoyl]amino}phenyl)acetamide
• 别名: N-[2-fluoro-5-({[(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)amino]carbonyl}amino)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.919706
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9197893
• LogD (pH = 7.4): 1.9198751
• Log P: 1.9198889
• 摩尔折射率: 100.4929 cm^3
• 极化性: 36.946903 Å^3
• 极化表面积: 83.12 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: 3
• 质子供体: 3
• Log P: 2.46
• LOG S: -4.09
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 7