N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4,4,4-trifluorobutanamide

• ChemBase编号: 642709
• 分子式: C14H16F3NO2
• 平均质量: 287.2775496
• 单一同位素质量: 287.11331342
• SMILES: C(F)(F)(F)CCC(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(CCC(F)(F)F)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C14H16F3NO2/c15-14(16,17)6-5-13(19)18-8-10-7-11-3-1-2-4-12(11)20-9-10/h1-4,10H,5-9H2,(H,18,19)
• InChIKey: QQLBJHZZDYGOIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4,4,4-trifluorobutanamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4,4,4-trifluorobutanamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4,4,4-trifluorobutanamide

理论计算性质

JChem

• Acid pKa: 12.953508
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3171134
• LogD (pH = 7.4): 2.3171124
• Log P: 2.3171136
• 摩尔折射率: 67.8458 cm^3
• 极化性: 25.534403 Å^3
• 极化表面积: 38.33 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: 1
• Log P: 2.48
• LOG S: -3.41
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5