2-{4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]morpholin-3-yl}-N-phenylacetamide

• ChemBase编号: 585092
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(C(=O)N2C(CC(=O)Nc3ccccc3)COCC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1sc(c(n1)C)C(=O)N1CCOCC1CC(=O)Nc1ccccc1
• InChI: InChI=1S/C18H22N4O3S/c1-12-16(26-18(19-2)20-12)17(24)22-8-9-25-11-14(22)10-15(23)21-13-6-4-3-5-7-13/h3-7,14H,8-11H2,1-2H3,(H,19,20)(H,21,23)
• InChIKey: KDFNFHTXENWGNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]morpholin-3-yl}-N-phenylacetamide
• IUPAC传统名: 2-{4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]morpholin-3-yl}-N-phenylacetamide
• 别名: 2-(4-{[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]carbonyl}-3-morpholinyl)-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 14.116373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3412466
• LogD (pH = 7.4): 1.3414309
• Log P: 1.3414333
• 摩尔折射率: 101.9869 cm^3
• 极化性: 37.559093 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: -0.23
• LOG S: -3.04
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5