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

• ChemBase编号: 375558
• 分子式: C20H27NO3
• 平均质量: 329.43328
• 单一同位素质量: 329.19909373
• SMILES: C(=O)(N(Cc1oc(cc1)C)CC)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)CCC(O)(C)C)Cc1ccc(o1)C
• InChI: InChI=1S/C20H27NO3/c1-5-21(14-18-10-9-15(2)24-18)19(22)17-8-6-7-16(13-17)11-12-20(3,4)23/h6-10,13,23H,5,11-12,14H2,1-4H3
• InChIKey: QSWBXDKUWQKWCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.275359
• LogD (pH = 7.4): 3.2753592
• Log P: 3.2753592
• 摩尔折射率: 97.0605 cm^3
• 极化性: 36.652588 Å^3
• 极化表面积: 53.68 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: 1
• Log P: 2.72
• LOG S: -3.92
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 7