2-[(3-fluorophenyl)methyl]-4-[2-(1H-imidazol-2-yl)benzoyl]morpholine

• ChemBase编号: 597701
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: C(=O)(N1CC(OCC1)Cc1cc(F)ccc1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)C(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C21H20FN3O2/c22-16-5-3-4-15(12-16)13-17-14-25(10-11-27-17)21(26)19-7-2-1-6-18(19)20-23-8-9-24-20/h1-9,12,17H,10-11,13-14H2,(H,23,24)
• InChIKey: HLDQMAWJTXUQHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-4-[2-(1H-imidazol-2-yl)benzoyl]morpholine
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-4-[2-(1H-imidazol-2-yl)benzoyl]morpholine
• 别名: 2-(3-fluorobenzyl)-4-[2-(1H-imidazol-2-yl)benzoyl]morpholine

理论计算性质

JChem

• Acid pKa: 12.354313
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6090715
• LogD (pH = 7.4): 3.1557057
• Log P: 3.1746414
• 摩尔折射率: 111.3149 cm^3
• 极化性: 38.662563 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: 3.02
• LOG S: -5.41
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4