4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 444273
• 分子式: C13H19ClF3N3O
• 平均质量: 325.7576696
• 单一同位素质量: 325.11687458
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CC(C(F)(F)F)OCC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C13H19ClF3N3O/c1-2-3-4-11-18-9(12(14)19-11)7-20-5-6-21-10(8-20)13(15,16)17/h10H,2-8H2,1H3,(H,18,19)
• InChIKey: AKQJSNCRCWXFEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2-(trifluoromethyl)morpholine
• 别名: 4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2-(trifluoromethyl)morpholine

理论计算性质

Provided by Chembridge

• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -2.84

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.318111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4482236
• LogD (pH = 7.4): 2.7008498
• Log P: 2.7058005
• 摩尔折射率: 74.3036 cm^3
• 极化性: 28.291815 Å^3
• 极化表面积: 41.15 Å^2