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

• ChemBase编号: 413329
• 分子式: C22H26N2O7S
• 平均质量: 462.51604
• 单一同位素质量: 462.14607218
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)C(C)(C)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C(C)(C)C)cc(c1)NS(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H26N2O7S/c1-22(2,3)21(26)23-13-14-9-15(20(25)29-4)11-16(10-14)24-32(27,28)17-5-6-18-19(12-17)31-8-7-30-18/h5-6,9-12,24H,7-8,13H2,1-4H3,(H,23,26)
• InChIKey: HIKGUWKCNDRIOI-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-[(2,2-dimethylpropanamido)methyl]benzoate
• IUPAC传统名: methyl 3-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-5-[(2,2-dimethylpropanamido)methyl]benzoate
• 别名: methyl 3-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-5-{[(2,2-dimethylpropanoyl)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): 2.7195418
• LogD (pH = 7.4): 2.5842915
• Log P: 2.721672
• 摩尔折射率: 117.4925 cm^3
• 极化性: 46.254578 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: 3.01
• LOG S: -4.15
• 极化表面积: 120.03 Å^2
• 可自由旋转的化学键: 6