N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 702659
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NC(CC1Cc2c(C1)cccc2)(C)C
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NC(CC1Cc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C21H26N2O2/c1-13-9-18(19(24)22-14(13)2)20(25)23-21(3,4)12-15-10-16-7-5-6-8-17(16)11-15/h5-9,15H,10-12H2,1-4H3,(H,22,24)(H,23,25)
• InChIKey: PRMQGIMUGSMTCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-inden-2-yl)-1,1-dimethylethyl]-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.003453
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9578402
• LogD (pH = 7.4): 2.9577458
• Log P: 2.9578416
• 摩尔折射率: 101.7528 cm^3
• 极化性: 38.275093 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.49
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 4