N-methyl-N-{[3-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}cyclopropanesulfonamide

• ChemBase编号: 604731
• 分子式: C13H20N4O3S
• 平均质量: 312.3879
• 单一同位素质量: 312.12561152
• SMILES: S(=O)(=O)(N(Cc1nc(C2=CCCN(C2)C)no1)C)C1CC1
• Canonical SMILES: CN1CCC=C(C1)c1noc(n1)CN(S(=O)(=O)C1CC1)C
• InChI: InChI=1S/C13H20N4O3S/c1-16-7-3-4-10(8-16)13-14-12(20-15-13)9-17(2)21(18,19)11-5-6-11/h4,11H,3,5-9H2,1-2H3
• InChIKey: FPEJWOMDNOKIKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}cyclopropanesulfonamide
• IUPAC传统名: N-methyl-N-{[3-(1-methyl-5,6-dihydro-2H-pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}cyclopropanesulfonamide
• 别名: N-methyl-N-{[3-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}cyclopropanesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.92615545
• LogD (pH = 7.4): 0.52597946
• Log P: 0.7142624
• 摩尔折射率: 80.9474 cm^3
• 极化性: 30.985723 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.72
• LOG S: -1.16
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4