N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]quinoline-8-sulfonamide

• ChemBase编号: 511931
• 分子式: C25H27N3O3S2
• 平均质量: 481.63018
• 单一同位素质量: 481.14938374
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)NCC(Oc1cc(CN(Cc2cscc2)C)ccc1)C
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC(CNS(=O)(=O)c1cccc2c1nccc2)C
• InChI: InChI=1S/C25H27N3O3S2/c1-19(15-27-33(29,30)24-10-4-7-22-8-5-12-26-25(22)24)31-23-9-3-6-20(14-23)16-28(2)17-21-11-13-32-18-21/h3-14,18-19,27H,15-17H2,1-2H3
• InChIKey: KWPGROOJRGOTSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]quinoline-8-sulfonamide
• IUPAC传统名: N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]quinoline-8-sulfonamide
• 别名: N-[2-(3-{[methyl(3-thienylmethyl)amino]methyl}phenoxy)propyl]-8-quinolinesulfonamide

理论计算性质

JChem

• Acid pKa: 9.529118
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8933828
• LogD (pH = 7.4): 3.6632934
• Log P: 4.3119736
• 摩尔折射率: 132.266 cm^3
• 极化性: 53.306747 Å^3
• 极化表面积: 71.53 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: 6
• 质子供体: 1
• Log P: 4.76
• LOG S: -4.6
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9