4-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-N-(2-fluoro-5-methylphenyl)morpholine-2-carboxamide

• ChemBase编号: 506861
• 分子式: C20H25FN4O3
• 平均质量: 388.4359032
• 单一同位素质量: 388.1910689
• SMILES: N1(C(=O)CCn2c(ncc2)CC)CC(C(=O)Nc2c(ccc(c2)C)F)OCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCOC(C1)C(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C20H25FN4O3/c1-3-18-22-7-9-24(18)8-6-19(26)25-10-11-28-17(13-25)20(27)23-16-12-14(2)4-5-15(16)21/h4-5,7,9,12,17H,3,6,8,10-11,13H2,1-2H3,(H,23,27)
• InChIKey: GLKBCWCPHJKAEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-N-(2-fluoro-5-methylphenyl)morpholine-2-carboxamide
• IUPAC传统名: 4-[3-(2-ethylimidazol-1-yl)propanoyl]-N-(2-fluoro-5-methylphenyl)morpholine-2-carboxamide
• 别名: 4-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-N-(2-fluoro-5-methylphenyl)-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.126323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.82536644
• LogD (pH = 7.4): 1.6223048
• Log P: 1.8193223
• 摩尔折射率: 103.816 cm^3
• 极化性: 38.937325 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.34
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6