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

• ChemBase编号: 719787
• 分子式: C15H18FN3OS
• 平均质量: 307.3863232
• 单一同位素质量: 307.11546143
• SMILES: c1(C(=O)N(Cc2c(F)cccc2)CC)c(nc(s1)N)CC
• Canonical SMILES: CCN(C(=O)c1sc(nc1CC)N)Cc1ccccc1F
• InChI: InChI=1S/C15H18FN3OS/c1-3-12-13(21-15(17)18-12)14(20)19(4-2)9-10-7-5-6-8-11(10)16/h5-8H,3-4,9H2,1-2H3,(H2,17,18)
• InChIKey: KRVIIHTZKXILQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.806059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9716876
• LogD (pH = 7.4): 2.9736583
• Log P: 2.9736836
• 摩尔折射率: 82.892 cm^3
• 极化性: 30.515343 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: 1.95
• LOG S: -3.11
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 5