N-(furan-2-ylmethyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 710721
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: N(C(=O)c1ccc(OCC(=C)C)cc1)(C(CO)(C)C)Cc1occc1
• Canonical SMILES: OCC(N(C(=O)c1ccc(cc1)OCC(=C)C)Cc1ccco1)(C)C
• InChI: InChI=1S/C20H25NO4/c1-15(2)13-25-17-9-7-16(8-10-17)19(23)21(20(3,4)14-22)12-18-6-5-11-24-18/h5-11,22H,1,12-14H2,2-4H3
• InChIKey: LYBRNNOCJABFJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-(2-furylmethyl)-N-(2-hydroxy-1,1-dimethylethyl)-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.7697525
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8799474
• LogD (pH = 7.4): 2.8799474
• Log P: 2.8799474
• 摩尔折射率: 97.1905 cm^3
• 极化性: 37.244587 Å^3
• 极化表面积: 62.91 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: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.79
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 8