2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[3-(pyridin-2-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 703961
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: N1(C(=O)Cc2c3c(oc2)cc(cc3C)C)CC(C1)c1ncccc1
• Canonical SMILES: Cc1cc(C)c2c(c1)occ2CC(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C20H20N2O2/c1-13-7-14(2)20-15(12-24-18(20)8-13)9-19(23)22-10-16(11-22)17-5-3-4-6-21-17/h3-8,12,16H,9-11H2,1-2H3
• InChIKey: GOMQLMONQKGQEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[3-(pyridin-2-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[3-(pyridin-2-yl)azetidin-1-yl]ethanone
• 别名: 2-{1-[(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.010473
• LogD (pH = 7.4): 3.043015
• Log P: 3.0434473
• 摩尔折射率: 92.6255 cm^3
• 极化性: 36.62201 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -2.67
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3