N-{[2-(dimethylamino)pyridin-3-yl]methyl}oxolane-3-carboxamide

• ChemBase编号: 478557
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: c1(c(CNC(=O)C2COCC2)cccn1)N(C)C
• Canonical SMILES: O=C(C1COCC1)NCc1cccnc1N(C)C
• InChI: InChI=1S/C13H19N3O2/c1-16(2)12-10(4-3-6-14-12)8-15-13(17)11-5-7-18-9-11/h3-4,6,11H,5,7-9H2,1-2H3,(H,15,17)
• InChIKey: NBIGHHFKJOYNJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}oxolane-3-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}oxolane-3-carboxamide
• 别名: N-{[2-(dimethylamino)-3-pyridinyl]methyl}tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 15.303145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21091932
• LogD (pH = 7.4): 0.5065582
• Log P: 0.5350344
• 摩尔折射率: 70.5561 cm^3
• 极化性: 26.481241 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 0.29
• LOG S: -1.67
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3