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

• ChemBase编号: 385559
• 分子式: C13H14F3NO2
• 平均质量: 273.2509696
• 单一同位素质量: 273.09766335
• SMILES: C(CC(=O)NCC1Cc2c(OC1)cccc2)(F)(F)F
• Canonical SMILES: O=C(CC(F)(F)F)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C13H14F3NO2/c14-13(15,16)6-12(18)17-7-9-5-10-3-1-2-4-11(10)19-8-9/h1-4,9H,5-8H2,(H,17,18)
• InChIKey: DJWRHMIJORYRDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.766269
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0468082
• LogD (pH = 7.4): 2.0466313
• Log P: 2.0468104
• 摩尔折射率: 63.394 cm^3
• 极化性: 23.726484 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.41
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4