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

• ChemBase编号: 567714
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1c(nn(c1N1CCOCC1)C)c1c(ccc(c1)C)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1c1nn(c(n1)N1CCOCC1)C)C
• InChI: InChI=1S/C18H26N4O2/c1-4-5-10-24-16-7-6-14(2)13-15(16)17-19-18(21(3)20-17)22-8-11-23-12-9-22/h6-7,13H,4-5,8-12H2,1-3H3
• InChIKey: CKUGCTHFCPTJMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.193018
• LogD (pH = 7.4): 4.193081
• Log P: 4.1930814
• 摩尔折射率: 117.901 cm^3
• 极化性: 36.559677 Å^3
• 极化表面积: 52.41 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: 2.62
• LOG S: -3.85
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 6