N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)cyclohex-3-ene-1-carboxamide

• ChemBase编号: 346706
• 分子式: C18H21FN2O2
• 平均质量: 316.3699432
• 单一同位素质量: 316.15870614
• SMILES: N1=C(CC(O1)CNC(=O)C1CC=CCC1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(C1CCC=CC1)NCC1ON=C(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H21FN2O2/c19-15-8-6-13(7-9-15)10-16-11-17(23-21-16)12-20-18(22)14-4-2-1-3-5-14/h1-2,6-9,14,17H,3-5,10-12H2,(H,20,22)
• InChIKey: OUAUXEHEEDCVMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)cyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)cyclohex-3-ene-1-carboxamide
• 别名: N-{[3-(4-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-3-cyclohexene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.164711
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2376935
• LogD (pH = 7.4): 3.2422557
• Log P: 3.2423143
• 摩尔折射率: 86.96 cm^3
• 极化性: 33.02338 Å^3
• 极化表面积: 50.69 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: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.46
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 5