5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 672565
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(C(=O)N2CC(C2)Oc2c(cccc2C)C)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C19H19N3O3/c1-11-5-4-6-12(2)17(11)25-15-9-22(10-15)19(24)16-7-14(8-20)18(23)21-13(16)3/h4-7,15H,9-10H2,1-3H3,(H,21,23)
• InChIKey: YXLFGQALYIGIEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 6.8751626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6495401
• LogD (pH = 7.4): 1.1675215
• Log P: 1.6653911
• 摩尔折射率: 94.8686 cm^3
• 极化性: 35.129986 Å^3
• 极化表面积: 82.43 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: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.79
• 极化表面积: 86.19 Å^2
• 可自由旋转的化学键: 3