(3E)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)pent-3-enamide

• ChemBase编号: 545729
• 分子式: C17H22FNO2
• 平均质量: 291.3604832
• 单一同位素质量: 291.16345717
• SMILES: N(C(=O)C/C=C/C)(Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: C/C=C/CC(=O)N(Cc1ccc(cc1)F)CC1CCCO1
• InChI: InChI=1S/C17H22FNO2/c1-2-3-6-17(20)19(13-16-5-4-11-21-16)12-14-7-9-15(18)10-8-14/h2-3,7-10,16H,4-6,11-13H2,1H3/b3-2+
• InChIKey: CTKWGWLIYPRXFB-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)pent-3-enamide
• IUPAC传统名: (3E)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)pent-3-enamide
• 别名: (3E)-N-(4-fluorobenzyl)-N-(tetrahydrofuran-2-ylmethyl)pent-3-enamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9305792
• LogD (pH = 7.4): 2.9305794
• Log P: 2.9305794
• 摩尔折射率: 82.2885 cm^3
• 极化性: 31.169195 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.16
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6