N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 332251
• 分子式: C15H22N2O4S
• 平均质量: 326.41118
• 单一同位素质量: 326.13002819
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N(C1CS(=O)(=O)CC1)CC
• Canonical SMILES: CCN(C(=O)c1c(C)cc(n(c1=O)C)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H22N2O4S/c1-5-17(12-6-7-22(20,21)9-12)15(19)13-10(2)8-11(3)16(4)14(13)18/h8,12H,5-7,9H2,1-4H3
• InChIKey: XXERFNBMEXPMLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-1,4,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-1,4,6-trimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9494852
• LogD (pH = 7.4): -0.9494839
• Log P: -0.9494839
• 摩尔折射率: 86.0326 cm^3
• 极化性: 33.066242 Å^3
• 极化表面积: 74.76 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: 0
• Log P: -0.72
• LOG S: -2.27
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 3