2-(3,5-dimethoxyphenyl)-1-[3-(pyridin-2-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 357156
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: N1(C(=O)Cc2cc(cc(c2)OC)OC)CC(C1)c1ncccc1
• Canonical SMILES: COc1cc(cc(c1)OC)CC(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C18H20N2O3/c1-22-15-7-13(8-16(10-15)23-2)9-18(21)20-11-14(12-20)17-5-3-4-6-19-17/h3-8,10,14H,9,11-12H2,1-2H3
• InChIKey: IDFHGHIRQMNVCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethoxyphenyl)-1-[3-(pyridin-2-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethoxyphenyl)-1-[3-(pyridin-2-yl)azetidin-1-yl]ethanone
• 别名: 2-{1-[(3,5-dimethoxyphenyl)acetyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5091643
• LogD (pH = 7.4): 1.5417063
• Log P: 1.5421386
• 摩尔折射率: 86.6284 cm^3
• 极化性: 33.742878 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -1.19
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5