methyl 3-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-5-(acetamidomethyl)benzoate

• ChemBase编号: 419299
• 分子式: C19H20N2O7S
• 平均质量: 420.4363
• 单一同位素质量: 420.09912199
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C)cc(c1)NS(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H20N2O7S/c1-12(22)20-11-13-7-14(19(23)26-2)9-15(8-13)21-29(24,25)16-3-4-17-18(10-16)28-6-5-27-17/h3-4,7-10,21H,5-6,11H2,1-2H3,(H,20,22)
• InChIKey: FDVXBAGMOBXPSN-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-(acetamidomethyl)benzoate
• IUPAC传统名: methyl 3-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-5-(acetamidomethyl)benzoate
• 别名: methyl 3-[(acetylamino)methyl]-5-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]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): 0.9200055
• LogD (pH = 7.4): 0.7847551
• Log P: 0.92213565
• 摩尔折射率: 103.7901 cm^3
• 极化性: 40.76761 Å^3
• 极化表面积: 120.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.6
• 极化表面积: 120.03 Å^2
• 可自由旋转的化学键: 5