4-[(4-methyl-1H-imidazol-5-yl)methyl]-N-(2-phenoxyethyl)morpholine-2-carboxamide

• ChemBase编号: 667559
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c(nc[nH]1)C)CN1CC(C(=O)NCCOc2ccccc2)OCC1
• Canonical SMILES: O=C(C1OCCN(C1)Cc1[nH]cnc1C)NCCOc1ccccc1
• InChI: InChI=1S/C18H24N4O3/c1-14-16(21-13-20-14)11-22-8-10-25-17(12-22)18(23)19-7-9-24-15-5-3-2-4-6-15/h2-6,13,17H,7-12H2,1H3,(H,19,23)(H,20,21)
• InChIKey: OBQXPXFYDYYFQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-1H-imidazol-5-yl)methyl]-N-(2-phenoxyethyl)morpholine-2-carboxamide
• IUPAC传统名: 4-[(5-methyl-3H-imidazol-4-yl)methyl]-N-(2-phenoxyethyl)morpholine-2-carboxamide
• 别名: 4-[(4-methyl-1H-imidazol-5-yl)methyl]-N-(2-phenoxyethyl)-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.825236
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.81953853
• LogD (pH = 7.4): 0.31395876
• Log P: 0.37976605
• 摩尔折射率: 94.2 cm^3
• 极化性: 36.620636 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.17
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7