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

• ChemBase编号: 767537
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: n1c(noc1CN(Cc1cc2c(c(c1)OC)OCO2)C)c1cc(ccc1)C
• Canonical SMILES: COc1cc(CN(Cc2onc(n2)c2cccc(c2)C)C)cc2c1OCO2
• InChI: InChI=1S/C20H21N3O4/c1-13-5-4-6-15(7-13)20-21-18(27-22-20)11-23(2)10-14-8-16(24-3)19-17(9-14)25-12-26-19/h4-9H,10-12H2,1-3H3
• InChIKey: IMTMBYZUBLAMTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9546235
• LogD (pH = 7.4): 3.9162264
• Log P: 3.9640052
• 摩尔折射率: 111.8388 cm^3
• 极化性: 39.106293 Å^3
• 极化表面积: 69.85 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: 7
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.65
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 6