2-(2-fluorophenoxymethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 456009
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C(C)C)nc(oc1)COc1c(F)cccc1
• Canonical SMILES: CC(N(C(=O)c1coc(n1)COc1ccccc1F)Cc1nccn1C)C
• InChI: InChI=1S/C19H21FN4O3/c1-13(2)24(10-17-21-8-9-23(17)3)19(25)15-11-27-18(22-15)12-26-16-7-5-4-6-14(16)20/h4-9,11,13H,10,12H2,1-3H3
• InChIKey: AYVCINJEZNEHIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenoxymethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-fluorophenoxymethyl)-N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-fluorophenoxy)methyl]-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5094504
• LogD (pH = 7.4): 2.040229
• Log P: 2.0578787
• 摩尔折射率: 96.8449 cm^3
• 极化性: 36.54094 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.32
• LOG S: -3.12
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6