methyl 3-[(2-cyclopentylacetamido)methyl]-5-(quinoline-8-sulfonamido)benzoate

• ChemBase编号: 313843
• 分子式: C25H27N3O5S
• 平均质量: 481.56398
• 单一同位素质量: 481.16714198
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)CC1CCCC1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)CC2CCCC2)cc(c1)NS(=O)(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C25H27N3O5S/c1-33-25(30)20-12-18(16-27-23(29)14-17-6-2-3-7-17)13-21(15-20)28-34(31,32)22-10-4-8-19-9-5-11-26-24(19)22/h4-5,8-13,15,17,28H,2-3,6-7,14,16H2,1H3,(H,27,29)
• InChIKey: KAZVCTOAFKDFTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2-cyclopentylacetamido)methyl]-5-(quinoline-8-sulfonamido)benzoate
• IUPAC传统名: methyl 3-[(2-cyclopentylacetamido)methyl]-5-(quinoline-8-sulfonamido)benzoate
• 别名: methyl 3-{[(cyclopentylacetyl)amino]methyl}-5-[(8-quinolinylsulfonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 6.882693
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4086049
• LogD (pH = 7.4): 2.9300425
• Log P: 3.424193
• 摩尔折射率: 127.9303 cm^3
• 极化性: 51.43952 Å^3
• 极化表面积: 114.46 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: 6
• 质子供体: 2
• Log P: 4.25
• LOG S: -5.33
• 极化表面积: 114.46 Å^2
• 可自由旋转的化学键: 7