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

• ChemBase编号: 403488
• 分子式: C16H20FN5O2S
• 平均质量: 365.4257032
• 单一同位素质量: 365.13217413
• SMILES: n1nc(sc1CCNC(=O)Nc1cc(NC(=O)C(C)C)c(cc1)F)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)NC(=O)C(C)C)F)NCCc1nnc(s1)C
• InChI: InChI=1S/C16H20FN5O2S/c1-9(2)15(23)20-13-8-11(4-5-12(13)17)19-16(24)18-7-6-14-22-21-10(3)25-14/h4-5,8-9H,6-7H2,1-3H3,(H,20,23)(H2,18,19,24)
• InChIKey: IAECERSYIRQCGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.748037
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.657781
• LogD (pH = 7.4): 1.6577657
• Log P: 1.6577842
• 摩尔折射率: 97.1861 cm^3
• 极化性: 34.8195 Å^3
• 极化表面积: 96.01 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: 4
• 质子供体: 3
• Log P: 1.74
• LOG S: -3.35
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 6