[(8-methoxy-2H-chromen-3-yl)methyl](methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 570682
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1c(cc(o1)CN(CC1=Cc2c(OC1)c(OC)ccc2)C)c1cnccc1
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C21H21N3O3/c1-24(13-18-10-19(23-27-18)17-6-4-8-22-11-17)12-15-9-16-5-3-7-20(25-2)21(16)26-14-15/h3-11H,12-14H2,1-2H3
• InChIKey: HFBRLLQJIDAVKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-methoxy-2H-chromen-3-yl)methyl](methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: [(8-methoxy-2H-chromen-3-yl)methyl](methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: 1-(8-methoxy-2H-chromen-3-yl)-N-methyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.43487397
• LogD (pH = 7.4): 2.1165414
• Log P: 2.5148058
• 摩尔折射率: 104.1805 cm^3
• 极化性: 40.841652 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.97
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6