2-methyl-2-(naphthalen-1-yloxy)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one

• ChemBase编号: 576088
• 分子式: C19H20F3NO3
• 平均质量: 367.3622096
• 单一同位素质量: 367.13952817
• SMILES: N1(C(=O)C(Oc2c3c(ccc2)cccc3)(C)C)CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(C(Oc1cccc2c1cccc2)(C)C)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C19H20F3NO3/c1-18(2,17(24)23-10-11-25-16(12-23)19(20,21)22)26-15-9-5-7-13-6-3-4-8-14(13)15/h3-9,16H,10-12H2,1-2H3
• InChIKey: AQARJQMHRYAMOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-(naphthalen-1-yloxy)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one
• IUPAC传统名: 2-methyl-2-(naphthalen-1-yloxy)-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one
• 别名: 4-[2-methyl-2-(1-naphthyloxy)propanoyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.721337
• LogD (pH = 7.4): 3.721337
• Log P: 3.721337
• 摩尔折射率: 90.0736 cm^3
• 极化性: 35.428867 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.06
• LOG S: -5.35
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4