4-(dimethyl-1,3-thiazole-5-carbonyl)-N-(2-fluorophenyl)morpholine-2-carboxamide

• ChemBase编号: 586955
• 分子式: C17H18FN3O3S
• 平均质量: 363.4065232
• 单一同位素质量: 363.10529067
• SMILES: c1(C(=O)N2CC(C(=O)Nc3c(F)cccc3)OCC2)c(nc(s1)C)C
• Canonical SMILES: O=C(C1OCCN(C1)C(=O)c1sc(nc1C)C)Nc1ccccc1F
• InChI: InChI=1S/C17H18FN3O3S/c1-10-15(25-11(2)19-10)17(23)21-7-8-24-14(9-21)16(22)20-13-6-4-3-5-12(13)18/h3-6,14H,7-9H2,1-2H3,(H,20,22)
• InChIKey: PQTPHUPVUQPYTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethyl-1,3-thiazole-5-carbonyl)-N-(2-fluorophenyl)morpholine-2-carboxamide
• IUPAC传统名: 4-(dimethyl-1,3-thiazole-5-carbonyl)-N-(2-fluorophenyl)morpholine-2-carboxamide
• 别名: 4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-N-(2-fluorophenyl)-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.12809
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3652586
• LogD (pH = 7.4): 1.36527
• Log P: 1.3653483
• 摩尔折射率: 92.3526 cm^3
• 极化性: 34.252426 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.27
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3