1-{3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}azepane

• ChemBase编号: 405198
• 分子式: C17H21FN2O2
• 平均质量: 304.3592432
• 单一同位素质量: 304.15870614
• SMILES: C1(C(=O)N2CCCCCC2)ON=C(C1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccc(cc1)F)N1CCCCCC1
• InChI: InChI=1S/C17H21FN2O2/c18-14-7-5-13(6-8-14)11-15-12-16(22-19-15)17(21)20-9-3-1-2-4-10-20/h5-8,16H,1-4,9-12H2
• InChIKey: SWMDCTUZCJYPIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}azepane
• IUPAC传统名: 1-{3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}azepane
• 别名: 1-{[3-(4-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}azepane

理论计算性质

JChem

• Acid pKa: 15.38097
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0310233
• LogD (pH = 7.4): 3.0343451
• Log P: 3.0343878
• 摩尔折射率: 81.7659 cm^3
• 极化性: 31.434006 Å^3
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.12
• LOG S: -2.56
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 3