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

• ChemBase编号: 628058
• 分子式: C15H18F3NO3
• 平均质量: 317.3035296
• 单一同位素质量: 317.1238781
• SMILES: O1c2c(CC(C1)CNC(=O)CCC(F)(F)F)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CCC(F)(F)F
• InChI: InChI=1S/C15H18F3NO3/c1-21-12-4-2-3-11-7-10(9-22-14(11)12)8-19-13(20)5-6-15(16,17)18/h2-4,10H,5-9H2,1H3,(H,19,20)
• InChIKey: GHPYGEVLMVIEEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.872163
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1594422
• LogD (pH = 7.4): 2.159441
• Log P: 2.1594422
• 摩尔折射率: 74.309 cm^3
• 极化性: 28.098215 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.48
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6