3,4-difluoro-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]benzene-1-sulfonamide

• ChemBase编号: 459518
• 分子式: C22H24F2N2O3S2
• 平均质量: 466.5643664
• 单一同位素质量: 466.11964108
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)F)NCC(Oc1cc(CN(Cc2cscc2)C)ccc1)C
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC(CNS(=O)(=O)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C22H24F2N2O3S2/c1-16(12-25-31(27,28)20-6-7-21(23)22(24)11-20)29-19-5-3-4-17(10-19)13-26(2)14-18-8-9-30-15-18/h3-11,15-16,25H,12-14H2,1-2H3
• InChIKey: JYMHLTGTXCQXHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-difluoro-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]benzene-1-sulfonamide
• IUPAC传统名: 3,4-difluoro-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]benzenesulfonamide
• 别名: 3,4-difluoro-N-[2-(3-{[methyl(3-thienylmethyl)amino]methyl}phenoxy)propyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.018928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0228734
• LogD (pH = 7.4): 3.785614
• Log P: 4.2724233
• 摩尔折射率: 118.7775 cm^3
• 极化性: 46.07473 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 4.67
• LOG S: -4.85
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9