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

• ChemBase编号: 418581
• 分子式: C24H30N4O5S
• 平均质量: 486.5838
• 单一同位素质量: 486.19369108
• SMILES: S(=O)(=O)(c1c(onc1C)C)N(Cc1ncccc1)Cc1cc(OCCN2CCOCC2)ccc1
• Canonical SMILES: Cc1onc(c1S(=O)(=O)N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1)C
• InChI: InChI=1S/C24H30N4O5S/c1-19-24(20(2)33-26-19)34(29,30)28(18-22-7-3-4-9-25-22)17-21-6-5-8-23(16-21)32-15-12-27-10-13-31-14-11-27/h3-9,16H,10-15,17-18H2,1-2H3
• InChIKey: DFNRESDHHWALDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-1,2-oxazole-4-sulfonamide
• IUPAC传统名: 3,5-dimethyl-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-1,2-oxazole-4-sulfonamide
• 别名: 3,5-dimethyl-N-{3-[2-(4-morpholinyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)-4-isoxazolesulfonamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.47717962
• LogD (pH = 7.4): 1.6051246
• Log P: 1.677324
• 摩尔折射率: 129.2954 cm^3
• 极化性: 50.34413 Å^3
• 极化表面积: 98.0 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: 9
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.78
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 9