3-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-1,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 731667
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C18H20N2O4/c1-12-8-9-14(17(21)19(12)2)18(22)20-10-13(11-20)24-16-7-5-4-6-15(16)23-3/h4-9,13H,10-11H2,1-3H3
• InChIKey: ABIKYWOOFFQAFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0448836
• LogD (pH = 7.4): 1.0448837
• Log P: 1.0448837
• 摩尔折射率: 91.1676 cm^3
• 极化性: 34.276928 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.08
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4