3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 329851
• 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)c(=O)[nH]c(cc1C)C
• Canonical SMILES: CCC1C=CCN1C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C14H18N2O2/c1-4-11-6-5-7-16(11)14(18)12-9(2)8-10(3)15-13(12)17/h5-6,8,11H,4,7H2,1-3H3,(H,15,17)
• InChIKey: TWRLPOOHJKGUCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-4,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.033712
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9847348
• LogD (pH = 7.4): 0.9846472
• Log P: 0.9847366
• 摩尔折射率: 73.1287 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.78
• LOG S: -1.66
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 2