methyl 2-({3-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-5-(phenylsulfamoyl)phenyl}formamido)acetate

• ChemBase编号: 738266
• 分子式: C25H25N3O6S
• 平均质量: 495.5475
• 单一同位素质量: 495.14640654
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC(=O)OC)cc(c1)NCc1cc2c(OCC2)cc1)Nc1ccccc1
• Canonical SMILES: COC(=O)CNC(=O)c1cc(NCc2ccc3c(c2)CCO3)cc(c1)S(=O)(=O)Nc1ccccc1
• InChI: InChI=1S/C25H25N3O6S/c1-33-24(29)16-27-25(30)19-12-21(26-15-17-7-8-23-18(11-17)9-10-34-23)14-22(13-19)35(31,32)28-20-5-3-2-4-6-20/h2-8,11-14,26,28H,9-10,15-16H2,1H3,(H,27,30)
• InChIKey: JOYVEPQDGVXIFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({3-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-5-(phenylsulfamoyl)phenyl}formamido)acetate
• IUPAC传统名: methyl 2-({3-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-5-(phenylsulfamoyl)phenyl}formamido)acetate
• 别名: methyl N-{3-(anilinosulfonyl)-5-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]benzoyl}glycinate

理论计算性质

JChem

• Acid pKa: 7.6791267
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.2359476
• LogD (pH = 7.4): 2.0803492
• Log P: 2.2385733
• 摩尔折射率: 132.2982 cm^3
• 极化性: 50.481747 Å^3
• 极化表面积: 122.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.98
• LOG S: -6.0
• 极化表面积: 122.83 Å^2
• 可自由旋转的化学键: 8