1-{3-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 385821
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)CCn2c(=O)cccc2)CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: O=C(N1CC(C1)Oc1c(C)cccc1C)CCn1ccccc1=O
• InChI: InChI=1S/C19H22N2O3/c1-14-6-5-7-15(2)19(14)24-16-12-21(13-16)18(23)9-11-20-10-4-3-8-17(20)22/h3-8,10,16H,9,11-13H2,1-2H3
• InChIKey: RLSJDJAITVVMSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-oxopropyl}pyridin-2-one
• 别名: 1-{3-[3-(2,6-dimethylphenoxy)-1-azetidinyl]-3-oxopropyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.155078
• LogD (pH = 7.4): 2.155078
• Log P: 2.155078
• 摩尔折射率: 93.6774 cm^3
• 极化性: 35.271713 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.14
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5