methyl 4-methyl-3-({[2-(pyrrolidine-1-sulfonyl)ethyl]carbamoyl}amino)benzoate

• ChemBase编号: 446366
• 分子式: C16H23N3O5S
• 平均质量: 369.43592
• 单一同位素质量: 369.13584185
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)Nc1cc(C(=O)OC)ccc1C
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)NCCS(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C16H23N3O5S/c1-12-5-6-13(15(20)24-2)11-14(12)18-16(21)17-7-10-25(22,23)19-8-3-4-9-19/h5-6,11H,3-4,7-10H2,1-2H3,(H2,17,18,21)
• InChIKey: SMYZUDGFDHWHAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-methyl-3-({[2-(pyrrolidine-1-sulfonyl)ethyl]carbamoyl}amino)benzoate
• IUPAC传统名: methyl 4-methyl-3-({[2-(pyrrolidine-1-sulfonyl)ethyl]carbamoyl}amino)benzoate
• 别名: methyl 4-methyl-3-[({[2-(pyrrolidin-1-ylsulfonyl)ethyl]amino}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 13.318843
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.91654944
• LogD (pH = 7.4): 0.9165489
• Log P: 0.91654944
• 摩尔折射率: 95.117 cm^3
• 极化性: 36.421753 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.81
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 6