3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1-sulfonamide

• ChemBase编号: 847841
• 分子式: C18H21N3O3S2
• 平均质量: 391.50764
• 单一同位素质量: 391.10243355
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC=C(CC2)C)ccc1)NCCc1nccs1
• Canonical SMILES: CC1=CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)NCCc1nccs1
• InChI: InChI=1S/C18H21N3O3S2/c1-14-6-10-21(11-7-14)18(22)15-3-2-4-16(13-15)26(23,24)20-8-5-17-19-9-12-25-17/h2-4,6,9,12-13,20H,5,7-8,10-11H2,1H3
• InChIKey: BZRXGWKMQHHGRG-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-[2-(1,3-thiazol-2-yl)ethyl]benzene-1-sulfonamide
• IUPAC传统名: 3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
• 别名: 3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.879963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6817036
• LogD (pH = 7.4): 1.6808267
• Log P: 1.6821034
• 摩尔折射率: 103.2184 cm^3
• 极化性: 39.61122 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.89
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5