1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-[2-(trifluoromethyl)morpholin-4-yl]ethan-1-one

• ChemBase编号: 746700
• 分子式: C15H17F3N2O3
• 平均质量: 330.3022896
• 单一同位素质量: 330.11912707
• SMILES: N1(C(=O)CN2CC(C(F)(F)F)OCC2)c2c(OCC1)cccc2
• Canonical SMILES: O=C(N1CCOc2c1cccc2)CN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N2O3/c16-15(17,18)13-9-19(5-7-23-13)10-14(21)20-6-8-22-12-4-2-1-3-11(12)20/h1-4,13H,5-10H2
• InChIKey: OTFXIOHEZFRYMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-[2-(trifluoromethyl)morpholin-4-yl]ethan-1-one
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[2-(trifluoromethyl)morpholin-4-yl]ethanone
• 别名: 4-{[2-(trifluoromethyl)morpholin-4-yl]acetyl}-3,4-dihydro-2H-1,4-benzoxazine

理论计算性质

JChem

• Acid pKa: 17.483837
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4073904
• LogD (pH = 7.4): 1.4333463
• Log P: 1.4336873
• 摩尔折射率: 76.1549 cm^3
• 极化性: 28.93266 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.94
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3