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

• ChemBase编号: 416816
• 分子式: C10H12F3N3O
• 平均质量: 247.2169896
• 单一同位素质量: 247.09324668
• SMILES: C(C1CN(c2nnc(cc2)C)CCO1)(F)(F)F
• Canonical SMILES: Cc1ccc(nn1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C10H12F3N3O/c1-7-2-3-9(15-14-7)16-4-5-17-8(6-16)10(11,12)13/h2-3,8H,4-6H2,1H3
• InChIKey: PDWDQTWYBHYQRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methylpyridazin-3-yl)-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-(6-methylpyridazin-3-yl)-2-(trifluoromethyl)morpholine
• 别名: 4-(6-methylpyridazin-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): 1.3754528
• LogD (pH = 7.4): 1.405639
• Log P: 1.4060378
• 摩尔折射率: 57.2928 cm^3
• 极化性: 20.10815 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: 0.67
• LOG S: -1.58
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 2