4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)thiomorpholine

• ChemBase编号: 673380
• 分子式: C15H17N3OS
• 平均质量: 287.37998
• 单一同位素质量: 287.10923318
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)N1CCSCC1
• InChI: InChI=1S/C15H17N3OS/c1-11-13(15(19)18-7-9-20-10-8-18)17-14(16-11)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H,16,17)
• InChIKey: YMLQMXFKYULEJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)thiomorpholine
• IUPAC传统名: 4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)thiomorpholine
• 别名: 4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]thiomorpholine

理论计算性质

JChem

• Acid pKa: 10.570268
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1179192
• LogD (pH = 7.4): 2.123773
• Log P: 2.1241088
• 摩尔折射率: 93.124 cm^3
• 极化性: 31.710165 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.86
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2