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

• ChemBase编号: 793540
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S(=O)(=O)(N(Cc1nnc(o1)CC)CC)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)C(=O)N(C)C)Cc1nnc(o1)CC
• InChI: InChI=1S/C16H22N4O4S/c1-5-14-17-18-15(24-14)11-20(6-2)25(22,23)13-9-7-8-12(10-13)16(21)19(3)4/h7-10H,5-6,11H2,1-4H3
• InChIKey: NPDOZJFXEDIHPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.28410885
• LogD (pH = 7.4): 0.28410897
• Log P: 0.28410897
• 摩尔折射率: 95.5625 cm^3
• 极化性: 36.04717 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: 1.05
• LOG S: -2.77
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 6