N-(furan-2-ylmethyl)-4-(hydroxymethyl)-N-(3-methylbutan-2-yl)benzamide

• ChemBase编号: 356115
• 分子式: C18H23NO3
• 平均质量: 301.38012
• 单一同位素质量: 301.1677936
• SMILES: N(C(=O)c1ccc(cc1)CO)(C(C(C)C)C)Cc1occc1
• Canonical SMILES: OCc1ccc(cc1)C(=O)N(C(C(C)C)C)Cc1ccco1
• InChI: InChI=1S/C18H23NO3/c1-13(2)14(3)19(11-17-5-4-10-22-17)18(21)16-8-6-15(12-20)7-9-16/h4-10,13-14,20H,11-12H2,1-3H3
• InChIKey: MATWCPYXNDXPFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-4-(hydroxymethyl)-N-(3-methylbutan-2-yl)benzamide
• IUPAC传统名: N-(furan-2-ylmethyl)-4-(hydroxymethyl)-N-(3-methylbutan-2-yl)benzamide
• 别名: N-(1,2-dimethylpropyl)-N-(2-furylmethyl)-4-(hydroxymethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.890598
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9494863
• LogD (pH = 7.4): 2.9494865
• Log P: 2.9494865
• 摩尔折射率: 86.9122 cm^3
• 极化性: 33.11795 Å^3
• 极化表面积: 53.68 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: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.7
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 6