{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 457620
• 分子式: C24H24N4O4
• 平均质量: 432.47176
• 单一同位素质量: 432.17975527
• SMILES: n1c(oc(c1CN(Cc1cc(n2nccc2)ccc1)C)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc(c(o1)C)CN(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C24H24N4O4/c1-16-20(14-27(2)13-17-6-4-7-19(10-17)28-9-5-8-25-28)26-24(32-16)18-11-21(29-3)23-22(12-18)30-15-31-23/h4-12H,13-15H2,1-3H3
• InChIKey: NAKAUBDLKOUCAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: {[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 1-[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3896099
• LogD (pH = 7.4): 3.049904
• Log P: 3.4381912
• 摩尔折射率: 130.2436 cm^3
• 极化性: 47.045784 Å^3
• 极化表面积: 74.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.72
• 极化表面积: 74.78 Å^2
• 可自由旋转的化学键: 6