N-[4-(furan-2-yl)butan-2-yl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 616361
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: C(=O)(NC(CCc1occc1)C)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)NC(CCc1ccco1)C
• InChI: InChI=1S/C19H23NO3/c1-14(2)13-23-18-10-7-16(8-11-18)19(21)20-15(3)6-9-17-5-4-12-22-17/h4-5,7-8,10-12,15H,1,6,9,13H2,2-3H3,(H,20,21)
• InChIKey: ANAIRBKJXMQSLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-yl)butan-2-yl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[4-(furan-2-yl)butan-2-yl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[3-(2-furyl)-1-methylpropyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 15.158585
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6431189
• LogD (pH = 7.4): 3.643119
• Log P: 3.643119
• 摩尔折射率: 90.8733 cm^3
• 极化性: 34.78123 Å^3
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.2
• LOG S: -5.07
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 8