3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2-methyl-4-phenylpyridine

• ChemBase编号: 452069
• 分子式: C19H20N2O
• 平均质量: 292.3749
• 单一同位素质量: 292.15756327
• SMILES: C(=O)(c1c(c2ccccc2)ccnc1C)N1C(C=CC1)CC
• Canonical SMILES: CCC1C=CCN1C(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C19H20N2O/c1-3-16-10-7-13-21(16)19(22)18-14(2)20-12-11-17(18)15-8-5-4-6-9-15/h4-12,16H,3,13H2,1-2H3
• InChIKey: DCGYETYIFFBENF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2-methyl-4-phenylpyridine
• IUPAC传统名: 3-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)-2-methyl-4-phenylpyridine
• 别名: 3-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-2-methyl-4-phenylpyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0219207
• LogD (pH = 7.4): 3.1254413
• Log P: 3.1269495
• 摩尔折射率: 89.793 cm^3
• 极化性: 35.11434 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 2.57
• LOG S: -3.53
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3