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

• ChemBase编号: 328939
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC(=O)C1ON=C(C1)Cc1cc(F)ccc1)C
• Canonical SMILES: O=C(C1ON=C(C1)Cc1cccc(c1)F)NC(c1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C21H21FN4O2/c1-12-6-7-17-18(8-12)25-20(24-17)13(2)23-21(27)19-11-16(26-28-19)10-14-4-3-5-15(22)9-14/h3-9,13,19H,10-11H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: ZETGYRMMFCIDQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.505398
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4351287
• LogD (pH = 7.4): 3.6775687
• Log P: 3.6818602
• 摩尔折射率: 102.5114 cm^3
• 极化性: 40.439175 Å^3
• 极化表面积: 79.37 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: 2
• Log P: 4.01
• LOG S: -5.23
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5