N-(5-{[cyclopropyl(1,3-thiazol-2-ylmethyl)carbamoyl]amino}-2-fluorophenyl)acetamide

• ChemBase编号: 790104
• 分子式: C16H17FN4O2S
• 平均质量: 348.3951832
• 单一同位素质量: 348.10562502
• SMILES: C(=O)(N(C1CC1)Cc1nccs1)Nc1cc(NC(=O)C)c(cc1)F
• Canonical SMILES: CC(=O)Nc1cc(ccc1F)NC(=O)N(C1CC1)Cc1nccs1
• InChI: InChI=1S/C16H17FN4O2S/c1-10(22)19-14-8-11(2-5-13(14)17)20-16(23)21(12-3-4-12)9-15-18-6-7-24-15/h2,5-8,12H,3-4,9H2,1H3,(H,19,22)(H,20,23)
• InChIKey: IOSYAYFFKAGKFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{[cyclopropyl(1,3-thiazol-2-ylmethyl)carbamoyl]amino}-2-fluorophenyl)acetamide
• IUPAC传统名: N-(5-{[cyclopropyl(1,3-thiazol-2-ylmethyl)carbamoyl]amino}-2-fluorophenyl)acetamide
• 别名: N-[5-({[cyclopropyl(1,3-thiazol-2-ylmethyl)amino]carbonyl}amino)-2-fluorophenyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.913265
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6269788
• LogD (pH = 7.4): 1.6271569
• Log P: 1.627172
• 摩尔折射率: 90.8297 cm^3
• 极化性: 33.173088 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.19
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5