methyl 3-[(3,3-dimethylbutanamido)methyl]-5-phenylmethanesulfonamidobenzoate

• ChemBase编号: 568494
• 分子式: C22H28N2O5S
• 平均质量: 432.53312
• 单一同位素质量: 432.17189301
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)CC(C)(C)C)Cc1ccccc1
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)CC(C)(C)C)NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C22H28N2O5S/c1-22(2,3)13-20(25)23-14-17-10-18(21(26)29-4)12-19(11-17)24-30(27,28)15-16-8-6-5-7-9-16/h5-12,24H,13-15H2,1-4H3,(H,23,25)
• InChIKey: CADOQFBJMVHDMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3,3-dimethylbutanamido)methyl]-5-phenylmethanesulfonamidobenzoate
• IUPAC传统名: methyl 3-[(3,3-dimethylbutanamido)methyl]-5-phenylmethanesulfonamidobenzoate
• 别名: methyl 3-[(benzylsulfonyl)amino]-5-{[(3,3-dimethylbutanoyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 8.748024
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9030926
• LogD (pH = 7.4): 2.8864636
• Log P: 2.90331
• 摩尔折射率: 115.6717 cm^3
• 极化性: 45.596134 Å^3
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.62
• LOG S: -4.88
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 8