3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)sulfonyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

• ChemBase编号: 573595
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: S(=O)(=O)(N1CC=C(CC1)C)c1cc(C(=O)NCc2nc(on2)C)ccc1
• Canonical SMILES: CC1=CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)NCc1noc(n1)C
• InChI: InChI=1S/C17H20N4O4S/c1-12-6-8-21(9-7-12)26(23,24)15-5-3-4-14(10-15)17(22)18-11-16-19-13(2)25-20-16/h3-6,10H,7-9,11H2,1-2H3,(H,18,22)
• InChIKey: LWOJNIPQJWZZMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5974455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.230176
• LogD (pH = 7.4): 1.2301757
• Log P: 1.230176
• 摩尔折射率: 98.5511 cm^3
• 极化性: 36.914986 Å^3
• 极化表面积: 105.4 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: 1
• Log P: 1.52
• LOG S: -3.24
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 4