N-{2-[2-(2,3-dihydro-1H-inden-1-yl)acetamido]ethyl}-2,2,2-trifluoroacetamide

• ChemBase编号: 741873
• 分子式: C15H17F3N2O2
• 平均质量: 314.3028896
• 单一同位素质量: 314.12421245
• SMILES: C(C(=O)NCCNC(=O)CC1c2c(CC1)cccc2)(F)(F)F
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCNC(=O)C(F)(F)F
• InChI: InChI=1S/C15H17F3N2O2/c16-15(17,18)14(22)20-8-7-19-13(21)9-11-6-5-10-3-1-2-4-12(10)11/h1-4,11H,5-9H2,(H,19,21)(H,20,22)
• InChIKey: IVBFVWSGZMFTIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(2,3-dihydro-1H-inden-1-yl)acetamido]ethyl}-2,2,2-trifluoroacetamide
• IUPAC传统名: N-{2-[2-(2,3-dihydro-1H-inden-1-yl)acetamido]ethyl}-2,2,2-trifluoroacetamide
• 别名: N-{2-[(2,3-dihydro-1H-inden-1-ylacetyl)amino]ethyl}-2,2,2-trifluoroacetamide

理论计算性质

JChem

• Acid pKa: 6.456294
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9230922
• LogD (pH = 7.4): 1.2740844
• Log P: 1.9632022
• 摩尔折射率: 74.8769 cm^3
• 极化性: 27.863735 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.11
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5