3-{[1-(2-ethoxypyridine-3-carbonyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 791009
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(N1CC(Cc2cc(C(=O)N)ccc2)CC1)c1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C20H23N3O3/c1-2-26-19-17(7-4-9-22-19)20(25)23-10-8-15(13-23)11-14-5-3-6-16(12-14)18(21)24/h3-7,9,12,15H,2,8,10-11,13H2,1H3,(H2,21,24)
• InChIKey: CTGOAAHPOABSMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2-ethoxypyridine-3-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 3-{[1-(2-ethoxypyridine-3-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3-({1-[(2-ethoxypyridin-3-yl)carbonyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.491277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0468833
• LogD (pH = 7.4): 2.0469425
• Log P: 2.0469432
• 摩尔折射率: 100.0852 cm^3
• 极化性: 37.541492 Å^3
• 极化表面积: 85.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.27
• 极化表面积: 85.52 Å^2
• 可自由旋转的化学键: 6