3-{[(furan-3-ylmethyl)(methyl)amino]methyl}-N-[2-(hydroxymethyl)-6-methylphenyl]benzamide

• ChemBase编号: 381697
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N(C(=O)c1cc(CN(Cc2cocc2)C)ccc1)c1c(CO)cccc1C
• Canonical SMILES: OCc1cccc(c1NC(=O)c1cccc(c1)CN(Cc1ccoc1)C)C
• InChI: InChI=1S/C22H24N2O3/c1-16-5-3-8-20(14-25)21(16)23-22(26)19-7-4-6-17(11-19)12-24(2)13-18-9-10-27-15-18/h3-11,15,25H,12-14H2,1-2H3,(H,23,26)
• InChIKey: XZUUKNSHDLADDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(furan-3-ylmethyl)(methyl)amino]methyl}-N-[2-(hydroxymethyl)-6-methylphenyl]benzamide
• IUPAC传统名: 3-{[(furan-3-ylmethyl)(methyl)amino]methyl}-N-[2-(hydroxymethyl)-6-methylphenyl]benzamide
• 别名: 3-{[(3-furylmethyl)(methyl)amino]methyl}-N-[2-(hydroxymethyl)-6-methylphenyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.824634
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7521725
• LogD (pH = 7.4): 3.3314776
• Log P: 3.6173177
• 摩尔折射率: 109.1173 cm^3
• 极化性: 40.658276 Å^3
• 极化表面积: 65.71 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: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.21
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7