(3S)-3-ethyl-4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)morpholine

• ChemBase编号: 460649
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C17H21N3O2/c1-3-14-11-22-10-9-20(14)17(21)15-12(2)18-16(19-15)13-7-5-4-6-8-13/h4-8,14H,3,9-11H2,1-2H3,(H,18,19)/t14-/m0/s1
• InChIKey: PYKWUMTZPDQTDE-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-ethyl-4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)morpholine
• IUPAC传统名: (3S)-3-ethyl-4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)morpholine
• 别名: (3S)-3-ethyl-4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]morpholine

理论计算性质

JChem

• Acid pKa: 10.557354
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4773703
• LogD (pH = 7.4): 2.4832036
• Log P: 2.483547
• 摩尔折射率: 95.7812 cm^3
• 极化性: 33.022747 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.07
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3