methyl 3-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-5-[(2-methylpropanamido)methyl]benzoate

• ChemBase编号: 524736
• 分子式: C21H24N2O7S
• 平均质量: 448.48946
• 单一同位素质量: 448.13042212
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)C(C)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C(C)C)cc(c1)NS(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H24N2O7S/c1-13(2)20(24)22-12-14-8-15(21(25)28-3)10-16(9-14)23-31(26,27)17-4-5-18-19(11-17)30-7-6-29-18/h4-5,8-11,13,23H,6-7,12H2,1-3H3,(H,22,24)
• InChIKey: YKEJZHGDAIXRNK-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-methylpropanamido)methyl]benzoate
• IUPAC传统名: methyl 3-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-5-[(2-methylpropanamido)methyl]benzoate
• 别名: methyl 3-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-5-[(isobutyrylamino)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 7.7554593
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1635277
• LogD (pH = 7.4): 2.0282772
• Log P: 2.1656578
• 摩尔折射率: 112.9915 cm^3
• 极化性: 44.424366 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: 2.62
• LOG S: -4.09
• 极化表面积: 120.03 Å^2
• 可自由旋转的化学键: 5