N-{2-[(3-methylpyridin-4-yl)amino]ethyl}oxolane-3-carboxamide

• ChemBase编号: 643057
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: C(=O)(C1COCC1)NCCNc1c(cncc1)C
• Canonical SMILES: O=C(C1CCOC1)NCCNc1ccncc1C
• InChI: InChI=1S/C13H19N3O2/c1-10-8-14-4-2-12(10)15-5-6-16-13(17)11-3-7-18-9-11/h2,4,8,11H,3,5-7,9H2,1H3,(H,14,15)(H,16,17)
• InChIKey: SINGLWRLLNHKOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}oxolane-3-carboxamide
• IUPAC传统名: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}oxolane-3-carboxamide
• 别名: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.469847
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0886029
• LogD (pH = 7.4): -1.0362253
• Log P: -0.10401971
• 摩尔折射率: 70.5254 cm^3
• 极化性: 26.406721 Å^3
• 极化表面积: 63.25 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: 3
• 质子供体: 2
• Log P: 0.05
• LOG S: -2.37
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5