N-(1,4-dioxan-2-ylmethyl)-3,5-difluoropyridine-2-carboxamide

• ChemBase编号: 577073
• 分子式: C11H12F2N2O3
• 平均质量: 258.2213864
• 单一同位素质量: 258.08159869
• SMILES: c1(ncc(cc1F)F)C(=O)NCC1OCCOC1
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)NCC1COCCO1
• InChI: InChI=1S/C11H12F2N2O3/c12-7-3-9(13)10(14-4-7)11(16)15-5-8-6-17-1-2-18-8/h3-4,8H,1-2,5-6H2,(H,15,16)
• InChIKey: VPNGKDUBCIFPLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-3,5-difluoropyridine-2-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-3,5-difluoropyridine-2-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-3,5-difluoropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.846968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29543504
• LogD (pH = 7.4): 0.29543367
• Log P: 0.29543507
• 摩尔折射率: 57.7252 cm^3
• 极化性: 21.784822 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.27
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 3