N-(2-ethoxypropyl)-3-{methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 400429
• 分子式: C17H24N4O5S
• 平均质量: 396.46126
• 单一同位素质量: 396.14674089
• SMILES: S(=O)(=O)(N(Cc1nc(no1)C)C)c1cc(C(=O)NCC(OCC)C)ccc1
• Canonical SMILES: CCOC(CNC(=O)c1cccc(c1)S(=O)(=O)N(Cc1onc(n1)C)C)C
• InChI: InChI=1S/C17H24N4O5S/c1-5-25-12(2)10-18-17(22)14-7-6-8-15(9-14)27(23,24)21(4)11-16-19-13(3)20-26-16/h6-9,12H,5,10-11H2,1-4H3,(H,18,22)
• InChIKey: HMZKQBKJRUUVHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethoxypropyl)-3-{methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N-(2-ethoxypropyl)-3-{methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl}benzamide
• 别名: N-(2-ethoxypropyl)-3-({methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.975543
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9938872
• LogD (pH = 7.4): 0.99388725
• Log P: 0.9938873
• 摩尔折射率: 101.3754 cm^3
• 极化性: 38.61361 Å^3
• 极化表面积: 114.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.2
• 极化表面积: 114.63 Å^2
• 可自由旋转的化学键: 8