N-(2-chloro-5-sulfamoylphenyl)-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase编号: 439624
• 分子式: C13H16ClN3O3S
• 平均质量: 329.80244
• 单一同位素质量: 329.06009007
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CC=C(CC2)C)c(cc1)Cl)N
• Canonical SMILES: CC1=CCN(CC1)C(=O)Nc1cc(ccc1Cl)S(=O)(=O)N
• InChI: InChI=1S/C13H16ClN3O3S/c1-9-4-6-17(7-5-9)13(18)16-12-8-10(21(15,19)20)2-3-11(12)14/h2-4,8H,5-7H2,1H3,(H,16,18)(H2,15,19,20)
• InChIKey: SXRRTBBVYQYYFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-5-sulfamoylphenyl)-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC传统名: N-(2-chloro-5-sulfamoylphenyl)-4-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
• 别名: N-[5-(aminosulfonyl)-2-chlorophenyl]-4-methyl-3,6-dihydropyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 9.560749
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.422518
• LogD (pH = 7.4): 1.419903
• Log P: 1.4225514
• 摩尔折射率: 83.7404 cm^3
• 极化性: 31.83491 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.09
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 2