6-ethyl-4-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 606181
• 分子式: C14H18N2O2
• 平均质量: 246.30492
• 单一同位素质量: 246.13682783
• SMILES: c1(C(=O)N2C(C=CC2)CC)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCC1C=CCN1C(=O)c1cc(CC)[nH]c(=O)c1
• InChI: InChI=1S/C14H18N2O2/c1-3-11-8-10(9-13(17)15-11)14(18)16-7-5-6-12(16)4-2/h5-6,8-9,12H,3-4,7H2,1-2H3,(H,15,17)
• InChIKey: ODMAOOLVBJVQID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-4-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-4-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)-1H-pyridin-2-one
• 别名: 6-ethyl-4-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.937897
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1117053
• LogD (pH = 7.4): 1.1115971
• Log P: 1.1117085
• 摩尔折射率: 73.2956 cm^3
• 极化性: 26.751604 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.8
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3