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

• ChemBase编号: 740501
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1(n(cnn1)C)CN(CCCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCCN(Cc1nncn1C)C
• InChI: InChI=1S/C15H22N4O/c1-18(11-15-17-16-12-19(15)2)10-4-5-13-6-8-14(20-3)9-7-13/h6-9,12H,4-5,10-11H2,1-3H3
• InChIKey: JGWWZBWOVFHVKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2692709
• LogD (pH = 7.4): 1.2202089
• Log P: 1.4325951
• 摩尔折射率: 82.4272 cm^3
• 极化性: 30.789688 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: 5
• 质子供体: 0
• Log P: 1.0
• LOG S: -1.74
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6