({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)(methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 403047
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1c(OCC(=C)C)c(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1OCC(=C)C)CN(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C19H28N4O2/c1-14(2)12-25-19-16(8-7-9-17(19)24-6)10-22(5)11-18-21-20-13-23(18)15(3)4/h7-9,13,15H,1,10-12H2,2-6H3
• InChIKey: OIUQLEWKLRIKGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)(methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(4-isopropyl-1,2,4-triazol-3-yl)methyl]({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)methylamine
• 别名: 1-(4-isopropyl-4H-1,2,4-triazol-3-yl)-N-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]benzyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9583464
• LogD (pH = 7.4): 2.2834728
• Log P: 2.289688
• 摩尔折射率: 102.1465 cm^3
• 极化性: 38.665928 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.45
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 9