5-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 483734
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: c1(c([nH]c(=O)cc1C)C)NCc1cc2c(OCC2)cc1
• Canonical SMILES: O=c1cc(C)c(c([nH]1)C)NCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C16H18N2O2/c1-10-7-15(19)18-11(2)16(10)17-9-12-3-4-14-13(8-12)5-6-20-14/h3-4,7-8,17H,5-6,9H2,1-2H3,(H,18,19)
• InChIKey: HGUZPRHWNDZDFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 5-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.565344
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4653718
• LogD (pH = 7.4): 1.4653459
• Log P: 1.4653722
• 摩尔折射率: 80.8562 cm^3
• 极化性: 29.739687 Å^3
• 极化表面积: 50.36 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: 2
• 质子供体: 2
• Log P: 1.97
• LOG S: -2.85
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 3