N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-N-methyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 374444
• 分子式: C20H16ClFN4O2
• 平均质量: 398.8180432
• 单一同位素质量: 398.09458167
• SMILES: c1(C(=O)N(Cc2nc3c([nH]2)ccc(c3)Cl)C)cc(no1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(c1)C(=O)N(Cc1nc2c([nH]1)ccc(c2)Cl)C
• InChI: InChI=1S/C20H16ClFN4O2/c1-26(11-19-23-16-7-4-13(21)9-17(16)24-19)20(27)18-10-15(25-28-18)8-12-2-5-14(22)6-3-12/h2-7,9-10H,8,11H2,1H3,(H,23,24)
• InChIKey: SFTMABMHCIJJHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-N-methyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-N-methyl-1,2-oxazole-5-carboxamide
• 别名: N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-3-(4-fluorobenzyl)-N-methyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.367844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2722082
• LogD (pH = 7.4): 3.3509862
• Log P: 3.3521392
• 摩尔折射率: 103.434 cm^3
• 极化性: 39.663273 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -6.05
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5