3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-N-(oxan-4-yl)benzene-1-sulfonamide

• ChemBase编号: 697756
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: S(=O)(=O)(NC1CCOCC1)c1cc(C(=O)N2CC=C(CC2)C)ccc1
• Canonical SMILES: CC1=CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)NC1CCOCC1
• InChI: InChI=1S/C18H24N2O4S/c1-14-5-9-20(10-6-14)18(21)15-3-2-4-17(13-15)25(22,23)19-16-7-11-24-12-8-16/h2-5,13,16,19H,6-12H2,1H3
• InChIKey: JQOKXPQGFDNONZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-N-(oxan-4-yl)benzene-1-sulfonamide
• IUPAC传统名: 3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-(oxan-4-yl)benzenesulfonamide
• 别名: 3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-N-(tetrahydro-2H-pyran-4-yl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.870444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9498279
• LogD (pH = 7.4): 0.9485444
• Log P: 0.94984436
• 摩尔折射率: 97.8465 cm^3
• 极化性: 37.714634 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: 1.12
• LOG S: -2.81
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3