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

• ChemBase编号: 446077
• 分子式: C24H28N2O7S
• 平均质量: 488.55332
• 单一同位素质量: 488.16172225
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)CC1CCCC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)CC1CCCC1)NS(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H28N2O7S/c1-31-24(28)18-10-17(15-25-23(27)12-16-4-2-3-5-16)11-19(13-18)26-34(29,30)20-6-7-21-22(14-20)33-9-8-32-21/h6-7,10-11,13-14,16,26H,2-5,8-9,12,15H2,1H3,(H,25,27)
• InChIKey: XRRZGZBNOLXODE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2-cyclopentylacetamido)methyl]-5-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)benzoate
• IUPAC传统名: methyl 3-[(2-cyclopentylacetamido)methyl]-5-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)benzoate
• 别名: methyl 3-{[(cyclopentylacetyl)amino]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): 2.7775404
• LogD (pH = 7.4): 2.64229
• Log P: 2.7796707
• 摩尔折射率: 124.9664 cm^3
• 极化性: 49.201973 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: 3.87
• LOG S: -4.99
• 极化表面积: 120.03 Å^2
• 可自由旋转的化学键: 7