N,N-dimethyl-3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propane-1-sulfonamide

• ChemBase编号: 572725
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: n1c(onc1c1ccccc1)C1N(CCCS(=O)(=O)N(C)C)CCC1
• Canonical SMILES: CN(S(=O)(=O)CCCN1CCCC1c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C17H24N4O3S/c1-20(2)25(22,23)13-7-12-21-11-6-10-15(21)17-18-16(19-24-17)14-8-4-3-5-9-14/h3-5,8-9,15H,6-7,10-13H2,1-2H3
• InChIKey: ACWHXLIXEVPIAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propane-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propane-1-sulfonamide
• 别名: N,N-dimethyl-3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-1-propanesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.15973389
• LogD (pH = 7.4): 1.6879902
• Log P: 1.9268843
• 摩尔折射率: 108.1217 cm^3
• 极化性: 38.41024 Å^3
• 极化表面积: 79.54 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: 2.53
• LOG S: -3.01
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6