N-benzyl-N-(1,1-dioxo-1λ6-thiolan-3-yl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 471974
• 分子式: C18H20N2O4S
• 平均质量: 360.4274
• 单一同位素质量: 360.11437813
• SMILES: c1(C(=O)N(C2CS(=O)(=O)CC2)Cc2ccccc2)c(=O)n(ccc1)C
• Canonical SMILES: O=C(c1cccn(c1=O)C)N(C1CCS(=O)(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C18H20N2O4S/c1-19-10-5-8-16(17(19)21)18(22)20(12-14-6-3-2-4-7-14)15-9-11-25(23,24)13-15/h2-8,10,15H,9,11-13H2,1H3
• InChIKey: VTTFBDXHFKABAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-benzyl-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-benzyl-N-(1,1-dioxidotetrahydro-3-thienyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.02725334
• LogD (pH = 7.4): -0.027252704
• Log P: -0.027252695
• 摩尔折射率: 95.7955 cm^3
• 极化性: 37.10369 Å^3
• 极化表面积: 74.76 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: 0
• Log P: -0.54
• LOG S: -2.68
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 4