N-(2-fluorophenyl)-2-{4-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]morpholin-3-yl}acetamide

• ChemBase编号: 488261
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: N1(C(=O)CCn2c(ncc2)C)C(CC(=O)Nc2c(F)cccc2)COCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CC1COCCN1C(=O)CCn1ccnc1C
• InChI: InChI=1S/C19H23FN4O3/c1-14-21-7-9-23(14)8-6-19(26)24-10-11-27-13-15(24)12-18(25)22-17-5-3-2-4-16(17)20/h2-5,7,9,15H,6,8,10-13H2,1H3,(H,22,25)
• InChIKey: UCEAFGGGCLSVMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-2-{4-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-(2-fluorophenyl)-2-{4-[3-(2-methylimidazol-1-yl)propanoyl]morpholin-3-yl}acetamide
• 别名: N-(2-fluorophenyl)-2-{4-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.927952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3222815
• LogD (pH = 7.4): 0.4464621
• Log P: 0.69018865
• 摩尔折射率: 98.7722 cm^3
• 极化性: 37.182003 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: 0.52
• LOG S: -2.37
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6