N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase编号: 457153
• 分子式: C25H25F3N2O4S
• 平均质量: 506.5372096
• 单一同位素质量: 506.14871295
• SMILES: S(=O)(=O)(N(Cc1ncccc1)Cc1cc(OCC2COCC2)ccc1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: O=S(=O)(c1ccccc1C(F)(F)F)N(Cc1ccccn1)Cc1cccc(c1)OCC1COCC1
• InChI: InChI=1S/C25H25F3N2O4S/c26-25(27,28)23-9-1-2-10-24(23)35(31,32)30(16-21-7-3-4-12-29-21)15-19-6-5-8-22(14-19)34-18-20-11-13-33-17-20/h1-10,12,14,20H,11,13,15-18H2
• InChIKey: VYVLPNDDZHUXIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC传统名: N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
• 别名: N-(2-pyridinylmethyl)-N-[3-(tetrahydro-3-furanylmethoxy)benzyl]-2-(trifluoromethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0616417
• LogD (pH = 7.4): 4.078112
• Log P: 4.0783267
• 摩尔折射率: 125.586 cm^3
• 极化性: 48.474953 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.5
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 8