methyl 6-[(oxolan-3-yl)amino]pyridine-3-carboxylate

• ChemBase编号: 582575
• 分子式: C11H14N2O3
• 平均质量: 222.24046
• 单一同位素质量: 222.10044232
• SMILES: c1(C(=O)OC)cnc(NC2CCOC2)cc1
• Canonical SMILES: COC(=O)c1ccc(nc1)NC1COCC1
• InChI: InChI=1S/C11H14N2O3/c1-15-11(14)8-2-3-10(12-6-8)13-9-4-5-16-7-9/h2-3,6,9H,4-5,7H2,1H3,(H,12,13)
• InChIKey: PBDXVDLKWVTMPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(oxolan-3-yl)amino]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(oxolan-3-ylamino)pyridine-3-carboxylate
• 别名: methyl 6-(tetrahydro-3-furanylamino)nicotinate

理论计算性质

JChem

• Acid pKa: 17.699991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6712506
• LogD (pH = 7.4): 0.72675335
• Log P: 0.72751236
• 摩尔折射率: 60.0438 cm^3
• 极化性: 22.361568 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -1.82
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4