N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-{4-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]morpholin-3-yl}acetamide

• ChemBase编号: 650133
• 分子式: C15H20N6O3S2
• 平均质量: 396.4877
• 单一同位素质量: 396.10383053
• SMILES: c1(C(=O)N2C(CC(=O)NCc3nc([nH]n3)C)COCC2)nc(sc1)SC
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCOCC1CC(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C15H20N6O3S2/c1-9-17-12(20-19-9)6-16-13(22)5-10-7-24-4-3-21(10)14(23)11-8-26-15(18-11)25-2/h8,10H,3-7H2,1-2H3,(H,16,22)(H,17,19,20)
• InChIKey: XDYUPTGYXOAZER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.04501
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5336318
• LogD (pH = 7.4): 0.52463514
• Log P: 0.5340879
• 摩尔折射率: 99.6715 cm^3
• 极化性: 37.40288 Å^3
• 极化表面积: 113.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -2.17
• LOG S: -1.55
• 极化表面积: 113.1 Å^2
• 可自由旋转的化学键: 6