2,6-dimethoxy-N-[(3-methyloxetan-3-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 592721
• 分子式: C13H18N2O4
• 平均质量: 266.29302
• 单一同位素质量: 266.12665707
• SMILES: c1(c(nc(cc1)OC)OC)C(=O)NCC1(COC1)C
• Canonical SMILES: COc1nc(OC)ccc1C(=O)NCC1(C)COC1
• InChI: InChI=1S/C13H18N2O4/c1-13(7-19-8-13)6-14-11(16)9-4-5-10(17-2)15-12(9)18-3/h4-5H,6-8H2,1-3H3,(H,14,16)
• InChIKey: HLOMHVXUZGODTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-[(3-methyloxetan-3-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 2,6-dimethoxy-N-[(3-methyloxetan-3-yl)methyl]pyridine-3-carboxamide
• 别名: 2,6-dimethoxy-N-[(3-methyloxetan-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.323865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.92592436
• LogD (pH = 7.4): 0.92592704
• Log P: 0.9259276
• 摩尔折射率: 69.6112 cm^3
• 极化性: 26.548204 Å^3
• 极化表面积: 69.68 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: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.28
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 5