N-cyclopentyl-4,6-dimethyl-2-oxo-N-(3-phenylprop-2-yn-1-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 568475
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: c1(C(=O)N(C2CCCC2)CC#Cc2ccccc2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N(C1CCCC1)CC#Cc1ccccc1
• InChI: InChI=1S/C22H24N2O2/c1-16-15-17(2)23-21(25)20(16)22(26)24(19-12-6-7-13-19)14-8-11-18-9-4-3-5-10-18/h3-5,9-10,15,19H,6-7,12-14H2,1-2H3,(H,23,25)
• InChIKey: YGWIWTKLUFZRRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4,6-dimethyl-2-oxo-N-(3-phenylprop-2-yn-1-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-4,6-dimethyl-2-oxo-N-(3-phenylprop-2-yn-1-yl)-1H-pyridine-3-carboxamide
• 别名: N-cyclopentyl-4,6-dimethyl-2-oxo-N-(3-phenylprop-2-yn-1-yl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.03363
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2429657
• LogD (pH = 7.4): 3.242878
• Log P: 3.2429674
• 摩尔折射率: 102.494 cm^3
• 极化性: 39.16565 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.57
• LOG S: -3.94
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 5