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

• ChemBase编号: 636721
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N1CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N1CC(C1)Oc1c(C)cccc1C)C
• InChI: InChI=1S/C21H26N2O3/c1-6-23-16(5)10-15(4)18(21(23)25)20(24)22-11-17(12-22)26-19-13(2)8-7-9-14(19)3/h7-10,17H,6,11-12H2,1-5H3
• InChIKey: BERFOMGKRCWHGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-ethyl-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-ethyl-4,6-dimethylpyridin-2-one
• 别名: 3-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-1-ethyl-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8295667
• LogD (pH = 7.4): 2.829567
• Log P: 2.829567
• 摩尔折射率: 103.8174 cm^3
• 极化性: 38.952377 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.17
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4