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

• ChemBase编号: 513520
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: N1=C(CC(O1)CNC(=O)CC1=CCCCC1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CC1=CCCCC1)NCC1ON=C(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H23FN2O2/c20-16-8-4-7-15(9-16)10-17-12-18(24-22-17)13-21-19(23)11-14-5-2-1-3-6-14/h4-5,7-9,18H,1-3,6,10-13H2,(H,21,23)
• InChIKey: HYBNSPGAEYOKSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 91.2685 cm^3
• 极化性: 34.85988 Å^3
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.966732
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3829775
• LogD (pH = 7.4): 3.3872037
• Log P: 3.3872578

Provided by Chembridge

• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -5.01