N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide

• ChemBase编号: 747741
• 分子式: C16H19F4NO4
• 平均质量: 365.3199728
• 单一同位素质量: 365.12502097
• SMILES: C(C(F)F)(F)(F)COCC(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)COCC(C(F)F)(F)F
• InChI: InChI=1S/C16H19F4NO4/c1-23-12-4-2-3-11-5-10(7-25-14(11)12)6-21-13(22)8-24-9-16(19,20)15(17)18/h2-4,10,15H,5-9H2,1H3,(H,21,22)
• InChIKey: IDANNWOIBGJPGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.115359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.817033
• LogD (pH = 7.4): 1.8170323
• Log P: 1.8170332
• 摩尔折射率: 79.9796 cm^3
• 极化性: 30.544296 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.94
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 8