[2-(3-methoxyphenoxy)ethyl](methyl)[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amine

• ChemBase编号: 604575
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1n(cc(n1)CN(CCOc1cc(OC)ccc1)C)c1ccccc1
• Canonical SMILES: COc1cccc(c1)OCCN(Cc1nnn(c1)c1ccccc1)C
• InChI: InChI=1S/C19H22N4O2/c1-22(11-12-25-19-10-6-9-18(13-19)24-2)14-16-15-23(21-20-16)17-7-4-3-5-8-17/h3-10,13,15H,11-12,14H2,1-2H3
• InChIKey: MZCGJLKNAHEHIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3-methoxyphenoxy)ethyl](methyl)[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amine
• IUPAC传统名: [2-(3-methoxyphenoxy)ethyl](methyl)[(1-phenyl-1,2,3-triazol-4-yl)methyl]amine
• 别名: 2-(3-methoxyphenoxy)-N-methyl-N-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9660373
• LogD (pH = 7.4): 3.1089864
• Log P: 3.1874354
• 摩尔折射率: 97.8126 cm^3
• 极化性: 38.21072 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.52
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8