N-(oxolan-2-ylmethyl)-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-3-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase编号: 586479
• 分子式: C26H27F3N2O4S
• 平均质量: 520.5637896
• 单一同位素质量: 520.16436301
• SMILES: S(=O)(=O)(N(CC1OCCC1)Cc1ccc(cc1)OCCc1ncccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=S(=O)(c1cccc(c1)C(F)(F)F)N(Cc1ccc(cc1)OCCc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C26H27F3N2O4S/c27-26(28,29)21-5-3-8-25(17-21)36(32,33)31(19-24-7-4-15-34-24)18-20-9-11-23(12-10-20)35-16-13-22-6-1-2-14-30-22/h1-3,5-6,8-12,14,17,24H,4,7,13,15-16,18-19H2
• InChIKey: JQWPKNPDXUINBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-3-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-3-(trifluoromethyl)benzenesulfonamide
• 别名: N-{4-[2-(2-pyridinyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-3-(trifluoromethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.5271964
• LogD (pH = 7.4): 4.712144
• Log P: 4.715153
• 摩尔折射率: 129.9464 cm^3
• 极化性: 50.22922 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.16
• LOG S: -6.13
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 9