methyl[(2-methylfuran-3-yl)methyl]{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 520703
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: n1c(cc(o1)CN(Cc1c(occ1)C)C)c1ncccc1
• Canonical SMILES: CN(Cc1ccoc1C)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C16H17N3O2/c1-12-13(6-8-20-12)10-19(2)11-14-9-16(18-21-14)15-5-3-4-7-17-15/h3-9H,10-11H2,1-2H3
• InChIKey: WCFOZWTYVYGHQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.52919567
• LogD (pH = 7.4): 2.142118
• Log P: 2.4647226
• 摩尔折射率: 80.4312 cm^3
• 极化性: 31.644785 Å^3
• 极化表面积: 55.3 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: 2.33
• LOG S: -2.25
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5