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

• ChemBase编号: 592688
• 分子式: C23H22N4O5
• 平均质量: 434.44458
• 单一同位素质量: 434.15901982
• SMILES: n1c(oc(c1CN(Cc1nc(no1)c1ccccc1)C)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc(c(o1)C)CN(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C23H22N4O5/c1-14-17(11-27(2)12-20-25-22(26-32-20)15-7-5-4-6-8-15)24-23(31-14)16-9-18(28-3)21-19(10-16)29-13-30-21/h4-10H,11-13H2,1-3H3
• InChIKey: XILTXSDFLRPPNV-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-phenyl-1,2,4-oxadiazol-5-yl)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-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: 1-[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.3628533
• LogD (pH = 7.4): 3.8208292
• Log P: 3.8313174
• 摩尔折射率: 137.2361 cm^3
• 极化性: 45.374138 Å^3
• 极化表面积: 95.88 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: 9
• 质子供体: 0
• Log P: 2.86
• LOG S: -2.87
• 极化表面积: 95.88 Å^2
• 可自由旋转的化学键: 6