6-ethyl-4-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 692171
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: N1(C(=O)c2cc(=O)[nH]c(c2)CC)CC(C1)c1ncccc1
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C16H17N3O2/c1-2-13-7-11(8-15(20)18-13)16(21)19-9-12(10-19)14-5-3-4-6-17-14/h3-8,12H,2,9-10H2,1H3,(H,18,20)
• InChIKey: KIKBQISSSYPUPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-4-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-4-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 6-ethyl-4-[(3-pyridin-2-ylazetidin-1-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.937921
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39002228
• LogD (pH = 7.4): 0.42245412
• Log P: 0.4229979
• 摩尔折射率: 80.724 cm^3
• 极化性: 30.16596 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: -0.32
• LOG S: -1.0
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3