3-(azetidine-1-carbonyl)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]benzene-1-sulfonamide

• ChemBase编号: 728599
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(N(Cc1nc(no1)CC)CC)c1cc(C(=O)N2CCC2)ccc1
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)C(=O)N1CCC1)Cc1onc(n1)CC
• InChI: InChI=1S/C17H22N4O4S/c1-3-15-18-16(25-19-15)12-21(4-2)26(23,24)14-8-5-7-13(11-14)17(22)20-9-6-10-20/h5,7-8,11H,3-4,6,9-10,12H2,1-2H3
• InChIKey: XVFGAQPDQGRHJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azetidine-1-carbonyl)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]benzene-1-sulfonamide
• IUPAC传统名: 3-(azetidine-1-carbonyl)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
• 别名: 3-(azetidin-1-ylcarbonyl)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4865452
• LogD (pH = 7.4): 1.4865453
• Log P: 1.4865453
• 摩尔折射率: 98.3331 cm^3
• 极化性: 37.163116 Å^3
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.75
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 6