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

• ChemBase编号: 746435
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(nonc1C)C1N(Cc2c3c(oc(=O)c2)cc(c(c3)C)C)CCC1
• Canonical SMILES: O=c1cc(CN2CCCC2c2nonc2C)c2c(o1)cc(c(c2)C)C
• InChI: InChI=1S/C19H21N3O3/c1-11-7-15-14(9-18(23)24-17(15)8-12(11)2)10-22-6-4-5-16(22)19-13(3)20-25-21-19/h7-9,16H,4-6,10H2,1-3H3
• InChIKey: HAABFXVZPHJJDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.587307
• LogD (pH = 7.4): 2.6229455
• Log P: 2.6814866
• 摩尔折射率: 95.7533 cm^3
• 极化性: 35.71119 Å^3
• 极化表面积: 68.46 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: 6
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.08
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 3