[(4-methoxy-2-methylphenyl)methyl](methyl)[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 705801
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(n(cnn1)CCC)CN(Cc1c(cc(cc1)OC)C)C
• Canonical SMILES: CCCn1cnnc1CN(Cc1ccc(cc1C)OC)C
• InChI: InChI=1S/C16H24N4O/c1-5-8-20-12-17-18-16(20)11-19(3)10-14-6-7-15(21-4)9-13(14)2/h6-7,9,12H,5,8,10-11H2,1-4H3
• InChIKey: WVPDOHAHJBOMDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methoxy-2-methylphenyl)methyl](methyl)[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: [(4-methoxy-2-methylphenyl)methyl](methyl)[(4-propyl-1,2,4-triazol-3-yl)methyl]amine
• 别名: (4-methoxy-2-methylbenzyl)methyl[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1276224
• LogD (pH = 7.4): 2.0492733
• Log P: 2.092117
• 摩尔折射率: 87.385 cm^3
• 极化性: 32.62906 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.77
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7