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

• ChemBase编号: 442032
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c1(c(CNC(=O)C2OCCCC2)cccn1)N(C)C
• Canonical SMILES: O=C(C1CCCCO1)NCc1cccnc1N(C)C
• InChI: InChI=1S/C14H21N3O2/c1-17(2)13-11(6-5-8-15-13)10-16-14(18)12-7-3-4-9-19-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,16,18)
• InChIKey: XSBGTJVVERCPSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.968287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54494286
• LogD (pH = 7.4): 1.2624148
• Log P: 1.2908907
• 摩尔折射率: 74.9011 cm^3
• 极化性: 28.318523 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: 1.08
• LOG S: -2.37
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3