3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 760488
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: S(=O)(=O)(NCC1OCCC1)c1cc(C(=O)N2CC=C(CC2)C)ccc1
• Canonical SMILES: CC1=CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)NCC1CCCO1
• InChI: InChI=1S/C18H24N2O4S/c1-14-7-9-20(10-8-14)18(21)15-4-2-6-17(12-15)25(22,23)19-13-16-5-3-11-24-16/h2,4,6-7,12,16,19H,3,5,8-11,13H2,1H3
• InChIKey: ONWMCIUBPSZNLB-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-(oxolan-2-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
• 别名: 3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-N-(tetrahydrofuran-2-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.873122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.407231
• LogD (pH = 7.4): 1.4059553
• Log P: 1.4072473
• 摩尔折射率: 97.6257 cm^3
• 极化性: 37.714645 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.68
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4