3-{[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl}-5-acetamido-N-(2-methoxyphenyl)benzamide

• ChemBase编号: 523729
• 分子式: C26H27N3O5
• 平均质量: 461.50968
• 单一同位素质量: 461.19507098
• SMILES: C(=O)(Nc1c(OC)cccc1)c1cc(NC(=O)C)cc(c1)CNCc1cc2c(OCCO2)cc1
• Canonical SMILES: COc1ccccc1NC(=O)c1cc(CNCc2ccc3c(c2)OCCO3)cc(c1)NC(=O)C
• InChI: InChI=1S/C26H27N3O5/c1-17(30)28-21-12-19(16-27-15-18-7-8-24-25(13-18)34-10-9-33-24)11-20(14-21)26(31)29-22-5-3-4-6-23(22)32-2/h3-8,11-14,27H,9-10,15-16H2,1-2H3,(H,28,30)(H,29,31)
• InChIKey: CGVGCWTYNRJPQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl}-5-acetamido-N-(2-methoxyphenyl)benzamide
• IUPAC传统名: 3-{[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl}-5-acetamido-N-(2-methoxyphenyl)benzamide
• 别名: 3-(acetylamino)-5-{[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl}-N-(2-methoxyphenyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.090338
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.5922096
• LogD (pH = 7.4): 2.3177166
• Log P: 2.9411242
• 摩尔折射率: 131.7357 cm^3
• 极化性: 49.441483 Å^3
• 极化表面积: 97.92 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: 6
• 质子供体: 3
• Log P: 1.89
• LOG S: -5.06
• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 7