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

• ChemBase编号: 745110
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)C)C)CN(C(c1nocc1)C)C
• Canonical SMILES: CN(C(c1nocc1)C)Cc1cc(=O)oc2c1cc(C)c(c2)C
• InChI: InChI=1S/C18H20N2O3/c1-11-7-15-14(9-18(21)23-17(15)8-12(11)2)10-20(4)13(3)16-5-6-22-19-16/h5-9,13H,10H2,1-4H3
• InChIKey: AFENAUQEAJDUCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethyl-4-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-2H-chromen-2-one
• IUPAC传统名: 6,7-dimethyl-4-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)chromen-2-one
• 别名: 4-{[(1-isoxazol-3-ylethyl)(methyl)amino]methyl}-6,7-dimethyl-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): 2.4004776
• LogD (pH = 7.4): 3.2424884
• Log P: 3.276827
• 摩尔折射率: 89.4408 cm^3
• 极化性: 33.69205 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.39
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 4