N-(2,3-dihydro-1H-inden-2-yl)-3,5-difluoropyridine-2-carboxamide

• ChemBase编号: 639383
• 分子式: C15H12F2N2O
• 平均质量: 274.2653864
• 单一同位素质量: 274.09176945
• SMILES: c1(C(=O)NC2Cc3c(C2)cccc3)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C15H12F2N2O/c16-11-7-13(17)14(18-8-11)15(20)19-12-5-9-3-1-2-4-10(9)6-12/h1-4,7-8,12H,5-6H2,(H,19,20)
• InChIKey: MEOHHIYYRTWTHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-3,5-difluoropyridine-2-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-3,5-difluoropyridine-2-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-3,5-difluoropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.992626
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6139338
• LogD (pH = 7.4): 2.6139328
• Log P: 2.6139338
• 摩尔折射率: 70.2844 cm^3
• 极化性: 26.052164 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.31
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 2