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

• ChemBase编号: 554748
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: n1(c(nc(n1)C)CC1OCCN(C1)Cc1ccccc1)Cc1c(C)cccc1
• Canonical SMILES: Cc1nn(c(n1)CC1OCCN(C1)Cc1ccccc1)Cc1ccccc1C
• InChI: InChI=1S/C23H28N4O/c1-18-8-6-7-11-21(18)16-27-23(24-19(2)25-27)14-22-17-26(12-13-28-22)15-20-9-4-3-5-10-20/h3-11,22H,12-17H2,1-2H3
• InChIKey: FAGSRZXBVQFJLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-2-({3-methyl-1-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)morpholine
• IUPAC传统名: 4-benzyl-2-({5-methyl-2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-benzyl-2-{[3-methyl-1-(2-methylbenzyl)-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: 0
• LogD (pH = 5.5): 2.7624197
• LogD (pH = 7.4): 4.0703053
• Log P: 4.193911
• 摩尔折射率: 124.3401 cm^3
• 极化性: 43.19723 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.52
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6