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

• ChemBase编号: 431720
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1(c(ncn1)c1ccc(C(=O)N2CCOCC2)cc1)Cc1c(C)cccc1
• Canonical SMILES: O=C(c1ccc(cc1)c1ncnn1Cc1ccccc1C)N1CCOCC1
• InChI: InChI=1S/C21H22N4O2/c1-16-4-2-3-5-19(16)14-25-20(22-15-23-25)17-6-8-18(9-7-17)21(26)24-10-12-27-13-11-24/h2-9,15H,10-14H2,1H3
• InChIKey: CUQYMBGWUMCPJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0566738
• LogD (pH = 7.4): 3.0567422
• Log P: 3.056743
• 摩尔折射率: 126.8372 cm^3
• 极化性: 39.79989 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.48
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4