(2-methoxyethyl)({[1-(2-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl})methylamine

• ChemBase编号: 355167
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: n1(c(nc(n1)C)CN(CCOC)C)c1c(OC)cccc1
• Canonical SMILES: COCCN(Cc1nc(nn1c1ccccc1OC)C)C
• InChI: InChI=1S/C15H22N4O2/c1-12-16-15(11-18(2)9-10-20-3)19(17-12)13-7-5-6-8-14(13)21-4/h5-8H,9-11H2,1-4H3
• InChIKey: SDHLXJRSRHJLFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({[1-(2-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl})methylamine
• IUPAC传统名: (2-methoxyethyl)({[2-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl})methylamine
• 别名: (2-methoxyethyl){[1-(2-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6957139
• LogD (pH = 7.4): 1.5812073
• Log P: 1.6199487
• 摩尔折射率: 83.5946 cm^3
• 极化性: 32.228752 Å^3
• 极化表面积: 52.41 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: 1.97
• LOG S: -1.99
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 7