methyl 3-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-5-{[(2-methylphenyl)formamido]methyl}benzoate

• ChemBase编号: 391472
• 分子式: C25H24N2O7S
• 平均质量: 496.53226
• 单一同位素质量: 496.13042212
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1c(C)cccc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)c1ccccc1C)NS(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H24N2O7S/c1-16-5-3-4-6-21(16)24(28)26-15-17-11-18(25(29)32-2)13-19(12-17)27-35(30,31)20-7-8-22-23(14-20)34-10-9-33-22/h3-8,11-14,27H,9-10,15H2,1-2H3,(H,26,28)
• InChIKey: FLJNLDVXDHWUFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-5-{[(2-methylphenyl)formamido]methyl}benzoate
• IUPAC传统名: methyl 3-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-5-{[(2-methylphenyl)formamido]methyl}benzoate
• 别名: methyl 3-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-5-{[(2-methylbenzoyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 7.7554555
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2876012
• LogD (pH = 7.4): 3.15235
• Log P: 3.2897315
• 摩尔折射率: 129.5018 cm^3
• 极化性: 50.007004 Å^3
• 极化表面积: 120.03 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: 7
• 质子供体: 2
• Log P: 3.76
• LOG S: -5.5
• 极化表面积: 120.03 Å^2
• 可自由旋转的化学键: 6