1-ethyl-4-[3-(3-methylphenoxy)azetidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 676463
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CC(C1)Oc1cccc(c1)C
• InChI: InChI=1S/C18H20N2O3/c1-3-19-8-7-14(10-17(19)21)18(22)20-11-16(12-20)23-15-6-4-5-13(2)9-15/h4-10,16H,3,11-12H2,1-2H3
• InChIKey: CBVMQKYNGCLCGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.718522
• LogD (pH = 7.4): 1.7185224
• Log P: 1.7185224
• 摩尔折射率: 88.6 cm^3
• 极化性: 33.506943 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: 1.15
• LOG S: -2.46
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4