2-({1-[(4-methylphenyl)methyl]-3-phenyl-1H-1,2,4-triazol-5-yl}methyl)morpholine

• ChemBase编号: 656040
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1c(n(nc1c1ccccc1)Cc1ccc(cc1)C)CC1OCCNC1
• Canonical SMILES: Cc1ccc(cc1)Cn1nc(nc1CC1CNCCO1)c1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-16-7-9-17(10-8-16)15-25-20(13-19-14-22-11-12-26-19)23-21(24-25)18-5-3-2-4-6-18/h2-10,19,22H,11-15H2,1H3
• InChIKey: NFKYTRCRLHBCKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(4-methylphenyl)methyl]-3-phenyl-1H-1,2,4-triazol-5-yl}methyl)morpholine
• IUPAC传统名: 2-({2-[(4-methylphenyl)methyl]-5-phenyl-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 2-{[1-(4-methylbenzyl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2417208
• LogD (pH = 7.4): 2.9925017
• Log P: 3.9034538
• 摩尔折射率: 125.2195 cm^3
• 极化性: 40.28286 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.27
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 5