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

• ChemBase编号: 603714
• 分子式: C23H28N2O7S
• 平均质量: 476.54262
• 单一同位素质量: 476.16172225
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)CC(C)(C)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)CC(C)(C)C)cc(c1)NS(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H28N2O7S/c1-23(2,3)13-21(26)24-14-15-9-16(22(27)30-4)11-17(10-15)25-33(28,29)18-5-6-19-20(12-18)32-8-7-31-19/h5-6,9-12,25H,7-8,13-14H2,1-4H3,(H,24,26)
• InChIKey: IIWLYPWRXMWJTR-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-[(3,3-dimethylbutanamido)methyl]benzoate
• IUPAC传统名: methyl 3-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-5-[(3,3-dimethylbutanamido)methyl]benzoate
• 别名: methyl 3-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-5-{[(3,3-dimethylbutanoyl)amino]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): 2.6521761
• LogD (pH = 7.4): 2.5169258
• Log P: 2.6543064
• 摩尔折射率: 122.0417 cm^3
• 极化性: 48.08586 Å^3
• 极化表面积: 120.03 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: 7
• 质子供体: 2
• Log P: 3.63
• LOG S: -4.89
• 极化表面积: 120.03 Å^2
• 可自由旋转的化学键: 7