6,7-dimethyl-4-[({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}amino)methyl]-2H-chromen-2-one

• ChemBase编号: 393519
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(nc(on1)CCNCc1c2c(oc(=O)c1)cc(c(c2)C)C)c1ncccc1
• Canonical SMILES: O=c1cc(CNCCc2onc(n2)c2ccccn2)c2c(o1)cc(c(c2)C)C
• InChI: InChI=1S/C21H20N4O3/c1-13-9-16-15(11-20(26)27-18(16)10-14(13)2)12-22-8-6-19-24-21(25-28-19)17-5-3-4-7-23-17/h3-5,7,9-11,22H,6,8,12H2,1-2H3
• InChIKey: LWMVYMMENFXEPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethyl-4-[({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}amino)methyl]-2H-chromen-2-one
• IUPAC传统名: 6,7-dimethyl-4-[({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}amino)methyl]chromen-2-one
• 别名: 6,7-dimethyl-4-({[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]amino}methyl)-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6754854
• LogD (pH = 7.4): 2.4123852
• Log P: 3.4351895
• 摩尔折射率: 116.2571 cm^3
• 极化性: 40.294205 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.52
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6