4,4,4-trifluoro-1-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]butan-1-one

• ChemBase编号: 401081
• 分子式: C19H20F3NO2
• 平均质量: 351.3628096
• 单一同位素质量: 351.14461355
• SMILES: N1(C(=O)CCC(F)(F)F)CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1cccc2c1cccc2)CCC(F)(F)F
• InChI: InChI=1S/C19H20F3NO2/c20-19(21,22)9-8-18(24)23-10-11-25-16(13-23)12-15-6-3-5-14-4-1-2-7-17(14)15/h1-7,16H,8-13H2
• InChIKey: SNMMFMUFJDBQHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]butan-1-one
• 别名: 2-(1-naphthylmethyl)-4-(4,4,4-trifluorobutanoyl)morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5962074
• LogD (pH = 7.4): 3.5962076
• Log P: 3.5962076
• 摩尔折射率: 88.833 cm^3
• 极化性: 34.702854 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.56
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4