4-(3-hydroxy-3-methylbutyl)-N-[2-(5-methylfuran-2-yl)ethyl]benzamide

• ChemBase编号: 748158
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: o1c(ccc1C)CCNC(=O)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H25NO3/c1-14-4-9-17(23-14)11-13-20-18(21)16-7-5-15(6-8-16)10-12-19(2,3)22/h4-9,22H,10-13H2,1-3H3,(H,20,21)
• InChIKey: MWWUXULDGVQEFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-[2-(5-methylfuran-2-yl)ethyl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-[2-(5-methylfuran-2-yl)ethyl]benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-[2-(5-methyl-2-furyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.979246
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7548347
• LogD (pH = 7.4): 2.754835
• Log P: 2.754835
• 摩尔折射率: 92.2806 cm^3
• 极化性: 34.81334 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.85
• LOG S: -3.93
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7