2-[4-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)morpholin-3-yl]acetamide

• ChemBase编号: 545817
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c1(C(=O)N2C(CC(=O)N)COCC2)c(nc(s1)C)c1ccccc1
• Canonical SMILES: NC(=O)CC1COCCN1C(=O)c1sc(nc1c1ccccc1)C
• InChI: InChI=1S/C17H19N3O3S/c1-11-19-15(12-5-3-2-4-6-12)16(24-11)17(22)20-7-8-23-10-13(20)9-14(18)21/h2-6,13H,7-10H2,1H3,(H2,18,21)
• InChIKey: PPUMISTUVYTNME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.78206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9679175
• LogD (pH = 7.4): 0.96793073
• Log P: 0.9679309
• 摩尔折射率: 90.4781 cm^3
• 极化性: 35.901047 Å^3
• 极化表面积: 85.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.16
• 极化表面积: 85.52 Å^2
• 可自由旋转的化学键: 4