2-methoxy-N-[2-(pyridin-3-yloxy)propyl]pyridine-3-carboxamide

• ChemBase编号: 494108
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(C(=O)NCC(Oc2cnccc2)C)c(nccc1)OC
• Canonical SMILES: COc1ncccc1C(=O)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C15H17N3O3/c1-11(21-12-5-3-7-16-10-12)9-18-14(19)13-6-4-8-17-15(13)20-2/h3-8,10-11H,9H2,1-2H3,(H,18,19)
• InChIKey: SOMZJAWVAMZMNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[2-(pyridin-3-yloxy)propyl]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-[2-(pyridin-3-yloxy)propyl]pyridine-3-carboxamide
• 别名: 2-methoxy-N-[2-(pyridin-3-yloxy)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.073524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0417408
• LogD (pH = 7.4): 1.1086854
• Log P: 1.1096282
• 摩尔折射率: 77.467 cm^3
• 极化性: 29.707466 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.75
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6