4-(6-chloropyridazin-3-yl)-2-(trifluoromethyl)morpholine

• ChemBase编号: 413453
• 分子式: C9H9ClF3N3O
• 平均质量: 267.6354696
• 单一同位素质量: 267.03862426
• SMILES: C(C1CN(c2nnc(cc2)Cl)CCO1)(F)(F)F
• Canonical SMILES: Clc1ccc(nn1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C9H9ClF3N3O/c10-7-1-2-8(15-14-7)16-3-4-17-6(5-16)9(11,12)13/h1-2,6H,3-5H2
• InChIKey: VWLZXEFKSGZQME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-chloropyridazin-3-yl)-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-(6-chloropyridazin-3-yl)-2-(trifluoromethyl)morpholine
• 别名: 4-(6-chloropyridazin-3-yl)-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0987215
• LogD (pH = 7.4): 2.0988874
• Log P: 2.0988896
• 摩尔折射率: 58.5674 cm^3
• 极化性: 20.451756 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.19
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 2