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

• ChemBase编号: 725571
• 分子式: C15H16N2O2S
• 平均质量: 288.36474
• 单一同位素质量: 288.09324876
• SMILES: N1(C(=O)c2cc(=O)[nH]c(c2)CC)C(c2sccc2)CC1
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CCC1c1cccs1
• InChI: InChI=1S/C15H16N2O2S/c1-2-11-8-10(9-14(18)16-11)15(19)17-6-5-12(17)13-4-3-7-20-13/h3-4,7-9,12H,2,5-6H2,1H3,(H,16,18)
• InChIKey: TZEMQTHTCTWPFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-4-[2-(thiophen-2-yl)azetidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-4-[2-(thiophen-2-yl)azetidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 6-ethyl-4-{[2-(2-thienyl)azetidin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.937904
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4024745
• LogD (pH = 7.4): 1.4023652
• Log P: 1.4024768
• 摩尔折射率: 80.0723 cm^3
• 极化性: 29.73201 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: 0.87
• LOG S: -2.05
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3