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

• ChemBase编号: 771135
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c12oc(=O)cc(c1ccc(c2)CN(Cc1onc(c1)CC)C)C
• Canonical SMILES: CCc1noc(c1)CN(Cc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C18H20N2O3/c1-4-14-9-15(23-19-14)11-20(3)10-13-5-6-16-12(2)7-18(21)22-17(16)8-13/h5-9H,4,10-11H2,1-3H3
• InChIKey: QWKCDXMWXNLDGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1527876
• LogD (pH = 7.4): 2.648474
• Log P: 2.8650765
• 摩尔折射率: 89.5238 cm^3
• 极化性: 33.762688 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.91
• LOG S: -2.96
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 5