2-amino-N-(butan-2-yl)-N-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 417013
• 分子式: C16H20FN3OS
• 平均质量: 321.4129032
• 单一同位素质量: 321.1311115
• SMILES: c1(C(=O)N(Cc2c(F)cccc2)C(CC)C)c(nc(s1)N)C
• Canonical SMILES: CCC(N(C(=O)c1sc(nc1C)N)Cc1ccccc1F)C
• InChI: InChI=1S/C16H20FN3OS/c1-4-10(2)20(9-12-7-5-6-8-13(12)17)15(21)14-11(3)19-16(18)22-14/h5-8,10H,4,9H2,1-3H3,(H2,18,19)
• InChIKey: LTPDVSUSZFBJHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(butan-2-yl)-N-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-N-[(2-fluorophenyl)methyl]-4-methyl-N-(sec-butyl)-1,3-thiazole-5-carboxamide
• 别名: 2-amino-N-(sec-butyl)-N-(2-fluorobenzyl)-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.817239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.209936
• LogD (pH = 7.4): 3.212216
• Log P: 3.212245
• 摩尔折射率: 87.2079 cm^3
• 极化性: 32.345943 Å^3
• 极化表面积: 59.22 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: 2
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.36
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 5