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

• ChemBase编号: 495688
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: S(=O)(=O)(N1CC=C(CC1)C)c1cc(C(=O)NC2CCOC2)ccc1
• Canonical SMILES: CC1=CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)NC1COCC1
• InChI: InChI=1S/C17H22N2O4S/c1-13-5-8-19(9-6-13)24(21,22)16-4-2-3-14(11-16)17(20)18-15-7-10-23-12-15/h2-5,11,15H,6-10,12H2,1H3,(H,18,20)
• InChIKey: LVRBEOGHHSOGQS-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-(oxolan-3-yl)benzamide
• IUPAC传统名: 3-(4-methyl-3,6-dihydro-2H-pyridin-1-ylsulfonyl)-N-(oxolan-3-yl)benzamide
• 别名: 3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)sulfonyl]-N-(tetrahydrofuran-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.079634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88988453
• LogD (pH = 7.4): 0.88988453
• Log P: 0.88988465
• 摩尔折射率: 92.9811 cm^3
• 极化性: 35.880688 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.12
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3