1-(3-methanesulfonamido-4-methoxyphenyl)-3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}urea

• ChemBase编号: 574695
• 分子式: C14H19N5O6S
• 平均质量: 385.39556
• 单一同位素质量: 385.10560435
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCOc2nonc2C)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)C)NC(=O)NCCOc1nonc1C
• InChI: InChI=1S/C14H19N5O6S/c1-9-13(18-25-17-9)24-7-6-15-14(20)16-10-4-5-12(23-2)11(8-10)19-26(3,21)22/h4-5,8,19H,6-7H2,1-3H3,(H2,15,16,20)
• InChIKey: JCGNSQMVWGWSJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methanesulfonamido-4-methoxyphenyl)-3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}urea
• IUPAC传统名: 1-(3-methanesulfonamido-4-methoxyphenyl)-3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}urea
• 别名: N-(2-methoxy-5-{[({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)carbonyl]amino}phenyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 7.494123
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.728601
• LogD (pH = 7.4): -0.9430856
• Log P: -0.7247228
• 摩尔折射率: 93.4686 cm^3
• 极化性: 35.266273 Å^3
• 极化表面积: 144.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 3
• Log P: 0.4
• LOG S: -2.35
• 极化表面积: 144.68 Å^2
• 可自由旋转的化学键: 7