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

• ChemBase编号: 821213
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(nc(nn1C)Cc1c(OC)cccc1)C1(N2CCOCC2)CCCCC1
• Canonical SMILES: COc1ccccc1Cc1nn(c(n1)C1(CCCCC1)N1CCOCC1)C
• InChI: InChI=1S/C21H30N4O2/c1-24-20(21(10-6-3-7-11-21)25-12-14-27-15-13-25)22-19(23-24)16-17-8-4-5-9-18(17)26-2/h4-5,8-9H,3,6-7,10-16H2,1-2H3
• InChIKey: QOTSLUVUSDEKSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7297947
• LogD (pH = 7.4): 3.314574
• Log P: 3.3306253
• 摩尔折射率: 117.9432 cm^3
• 极化性: 41.06088 Å^3
• 极化表面积: 52.41 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: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.28
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5