methyl 3-[(2,2-dimethylpropanamido)methyl]-5-(thiophene-2-sulfonamido)benzoate

• ChemBase编号: 652047
• 分子式: C18H22N2O5S2
• 平均质量: 410.50768
• 单一同位素质量: 410.09701381
• SMILES: S(=O)(=O)(c1sccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)C(C)(C)C
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C(C)(C)C)cc(c1)NS(=O)(=O)c1cccs1
• InChI: InChI=1S/C18H22N2O5S2/c1-18(2,3)17(22)19-11-12-8-13(16(21)25-4)10-14(9-12)20-27(23,24)15-6-5-7-26-15/h5-10,20H,11H2,1-4H3,(H,19,22)
• InChIKey: DIVSQFLFRFSDQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2,2-dimethylpropanamido)methyl]-5-(thiophene-2-sulfonamido)benzoate
• IUPAC传统名: methyl 3-[(2,2-dimethylpropanamido)methyl]-5-(thiophene-2-sulfonamido)benzoate
• 别名: methyl 3-{[(2,2-dimethylpropanoyl)amino]methyl}-5-[(2-thienylsulfonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 6.178716
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0826104
• LogD (pH = 7.4): 2.3704824
• Log P: 3.1549776
• 摩尔折射率: 102.8008 cm^3
• 极化性: 40.632557 Å^3
• 极化表面积: 101.57 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: 5
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.65
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 6