methyl({[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 436775
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c(oc(c1CN(Cc1ccc(n2nccc2)cc1)C)C)c1oc(cc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc(o1)C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H22N4O2/c1-15-5-10-20(26-15)21-23-19(16(2)27-21)14-24(3)13-17-6-8-18(9-7-17)25-12-4-11-22-25/h4-12H,13-14H2,1-3H3
• InChIKey: ZHJNIHZQFDQFPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: methyl({[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}){[4-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: N-methyl-1-[5-methyl-2-(5-methyl-2-furyl)-1,3-oxazol-4-yl]-N-[4-(1H-pyrazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3953005
• LogD (pH = 7.4): 2.960381
• Log P: 3.2324371
• 摩尔折射率: 115.5541 cm^3
• 极化性: 40.71349 Å^3
• 极化表面积: 60.23 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: 3.68
• LOG S: -4.42
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 6