N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 682246
• 分子式: C13H14F3NO2
• 平均质量: 273.2509696
• 单一同位素质量: 273.09766335
• SMILES: C(CNC(=O)C1Cc2c(OCC1)cccc2)(F)(F)F
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCC(F)(F)F
• InChI: InChI=1S/C13H14F3NO2/c14-13(15,16)8-17-12(18)10-5-6-19-11-4-2-1-3-9(11)7-10/h1-4,10H,5-8H2,(H,17,18)
• InChIKey: UOBMVUXPPYEWKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.716317
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3391511
• LogD (pH = 7.4): 2.3373222
• Log P: 2.3391745
• 摩尔折射率: 63.4417 cm^3
• 极化性: 23.7267 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.44
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3