[(2,4-dimethoxyphenyl)methyl]({[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl})amine

• ChemBase编号: 334642
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CNCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CNCc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C18H22N4O3/c1-12-5-8-15(22(12)2)18-21-20-17(25-18)11-19-10-13-6-7-14(23-3)9-16(13)24-4/h5-9,19H,10-11H2,1-4H3
• InChIKey: PIRABWYPEQBYRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,4-dimethoxyphenyl)methyl]({[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl})amine
• IUPAC传统名: [(2,4-dimethoxyphenyl)methyl]({[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl})amine
• 别名: (2,4-dimethoxybenzyl){[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}amine

理论计算性质

Provided by Chembridge

• Log P: 0.94
• LOG S: -1.49
• 极化表面积: 74.34 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 106.8819 cm^3
• 极化性: 36.784256 Å^3
• 极化表面积: 74.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5115622
• LogD (pH = 7.4): 1.4036592
• Log P: 1.4432243