3,5-dimethyl-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-1,2-oxazole-4-sulfonamide

• ChemBase编号: 673879
• 分子式: C23H28N2O5S2
• 平均质量: 476.60882
• 单一同位素质量: 476.14396401
• SMILES: S(=O)(=O)(c1c(onc1C)C)N(CC1OCCC1)Cc1cc(OCCc2sccc2)ccc1
• Canonical SMILES: Cc1onc(c1S(=O)(=O)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1)C
• InChI: InChI=1S/C23H28N2O5S2/c1-17-23(18(2)30-24-17)32(26,27)25(16-21-8-4-11-28-21)15-19-6-3-7-20(14-19)29-12-10-22-9-5-13-31-22/h3,5-7,9,13-14,21H,4,8,10-12,15-16H2,1-2H3
• InChIKey: RVXKVRHCERGIEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-1,2-oxazole-4-sulfonamide
• IUPAC传统名: 3,5-dimethyl-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-1,2-oxazole-4-sulfonamide
• 别名: 3,5-dimethyl-N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(2-thienyl)ethoxy]benzyl}-4-isoxazolesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.63351
• LogD (pH = 7.4): 3.6335123
• Log P: 3.6335123
• 摩尔折射率: 124.8909 cm^3
• 极化性: 48.315197 Å^3
• 极化表面积: 81.87 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: 7
• 质子供体: 0
• Log P: 4.67
• LOG S: -4.63
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 9