1,4,6-trimethyl-N-(2-methylpropyl)-2-oxo-N-(thiophen-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 675934
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N(Cc1cscc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1c(C)cc(n(c1=O)C)C)Cc1cscc1)C
• InChI: InChI=1S/C18H24N2O2S/c1-12(2)9-20(10-15-6-7-23-11-15)18(22)16-13(3)8-14(4)19(5)17(16)21/h6-8,11-12H,9-10H2,1-5H3
• InChIKey: WPSQBXYELSGPRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4,6-trimethyl-N-(2-methylpropyl)-2-oxo-N-(thiophen-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1,4,6-trimethyl-N-(2-methylpropyl)-2-oxo-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
• 别名: N-isobutyl-1,4,6-trimethyl-2-oxo-N-(3-thienylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6628418
• LogD (pH = 7.4): 2.6628428
• Log P: 2.6628428
• 摩尔折射率: 96.1956 cm^3
• 极化性: 35.9646 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.19
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 5