2-[2-(trifluoromethyl)morpholin-4-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 604244
• 分子式: C9H10F3N3O2S
• 平均质量: 281.2548096
• 单一同位素质量: 281.04458224
• SMILES: c1(nc(cs1)C(=O)N)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: NC(=O)c1csc(n1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C9H10F3N3O2S/c10-9(11,12)6-3-15(1-2-17-6)8-14-5(4-18-8)7(13)16/h4,6H,1-3H2,(H2,13,16)
• InChIKey: GBMPYHIAOSNNIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(trifluoromethyl)morpholin-4-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[2-(trifluoromethyl)morpholin-4-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[2-(trifluoromethyl)morpholin-4-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.210578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4571848
• LogD (pH = 7.4): 1.457186
• Log P: 1.457186
• 摩尔折射率: 58.0695 cm^3
• 极化性: 21.0574 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.04
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 3