N-benzyl-2-ethyl-N,6-dimethyl-4-oxo-1-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 733014
• 分子式: C22H24N2O2S
• 平均质量: 380.50316
• 单一同位素质量: 380.15584902
• SMILES: c1(c(n(c(cc1=O)C)Cc1sccc1)CC)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CCc1c(c(=O)cc(n1Cc1cccs1)C)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H24N2O2S/c1-4-19-21(22(26)23(3)14-17-9-6-5-7-10-17)20(25)13-16(2)24(19)15-18-11-8-12-27-18/h5-13H,4,14-15H2,1-3H3
• InChIKey: BXQKFXIIQFHLME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-ethyl-N,6-dimethyl-4-oxo-1-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-benzyl-2-ethyl-N,6-dimethyl-4-oxo-1-(thiophen-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-benzyl-2-ethyl-N,6-dimethyl-4-oxo-1-(2-thienylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.172947
• LogD (pH = 7.4): 4.1729474
• Log P: 4.1729474
• 摩尔折射率: 112.8783 cm^3
• 极化性: 41.871918 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.3
• LOG S: -4.45
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 5