N-{[2-(dimethylamino)pyridin-3-yl]methyl}-3-methoxy-4-methylbenzamide

• ChemBase编号: 651115
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c(CNC(=O)c2cc(c(cc2)C)OC)cccn1)N(C)C
• Canonical SMILES: COc1cc(ccc1C)C(=O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C17H21N3O2/c1-12-7-8-13(10-15(12)22-4)17(21)19-11-14-6-5-9-18-16(14)20(2)3/h5-10H,11H2,1-4H3,(H,19,21)
• InChIKey: XKVUSGLXVDFZHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-3-methoxy-4-methylbenzamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-3-methoxy-4-methylbenzamide
• 别名: N-{[2-(dimethylamino)-3-pyridinyl]methyl}-3-methoxy-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.808513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8667098
• LogD (pH = 7.4): 2.5841427
• Log P: 2.6126144
• 摩尔折射率: 88.7353 cm^3
• 极化性: 32.79762 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 2.75
• LOG S: -4.51
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3