6-ethyl-4-[({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)methyl]-2H-chromen-2-one

• ChemBase编号: 572716
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)CC)CNCCNc1ncccc1C
• Canonical SMILES: CCc1ccc2c(c1)c(CNCCNc1ncccc1C)cc(=O)o2
• InChI: InChI=1S/C20H23N3O2/c1-3-15-6-7-18-17(11-15)16(12-19(24)25-18)13-21-9-10-23-20-14(2)5-4-8-22-20/h4-8,11-12,21H,3,9-10,13H2,1-2H3,(H,22,23)
• InChIKey: DXIKXJOSZHOBHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-4-[({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)methyl]-2H-chromen-2-one
• IUPAC传统名: 6-ethyl-4-[({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)methyl]chromen-2-one
• 别名: 6-ethyl-4-[({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)methyl]-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.26049995
• LogD (pH = 7.4): 2.1745968
• Log P: 3.2503772
• 摩尔折射率: 101.1602 cm^3
• 极化性: 37.956512 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.44
• LOG S: -3.59
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 7