N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-methyl-4-phenylpyridine-3-carboxamide

• ChemBase编号: 583490
• 分子式: C17H16N2O3S
• 平均质量: 328.38554
• 单一同位素质量: 328.08816338
• SMILES: S1(=O)(=O)CC(NC(=O)c2c(c3ccccc3)ccnc2C)C=C1
• Canonical SMILES: O=C(c1c(C)nccc1c1ccccc1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H16N2O3S/c1-12-16(17(20)19-14-8-10-23(21,22)11-14)15(7-9-18-12)13-5-3-2-4-6-13/h2-10,14H,11H2,1H3,(H,19,20)
• InChIKey: FLPHZAAGIRGELS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-methyl-4-phenylpyridine-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-methyl-4-phenylpyridine-3-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-methyl-4-phenylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.756225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59753716
• LogD (pH = 7.4): 0.70319
• Log P: 0.70473367
• 摩尔折射率: 88.065 cm^3
• 极化性: 35.54336 Å^3
• 极化表面积: 76.13 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: 1
• Log P: 1.24
• LOG S: -2.65
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 3