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

• ChemBase编号: 498961
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CC(OCC1)Cc1ccccc1
• Canonical SMILES: Cc1[nH]c(nc1C(=O)N1CCOC(C1)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-16-20(24-21(23-16)18-10-6-3-7-11-18)22(26)25-12-13-27-19(15-25)14-17-8-4-2-5-9-17/h2-11,19H,12-15H2,1H3,(H,23,24)
• InChIKey: MTARTRJWVZOIBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.564169
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6111658
• LogD (pH = 7.4): 3.6170115
• Log P: 3.617351
• 摩尔折射率: 115.8762 cm^3
• 极化性: 40.783043 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -5.83
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4