N,N-diethyl-4-(3-methylpyridin-4-yl)benzamide

• ChemBase编号: 439262
• 分子式: C17H20N2O
• 平均质量: 268.3535
• 单一同位素质量: 268.15756327
• SMILES: C(=O)(c1ccc(c2c(cncc2)C)cc1)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)c1ccncc1C)CC
• InChI: InChI=1S/C17H20N2O/c1-4-19(5-2)17(20)15-8-6-14(7-9-15)16-10-11-18-12-13(16)3/h6-12H,4-5H2,1-3H3
• InChIKey: AJBQNDKIBSJEDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-4-(3-methylpyridin-4-yl)benzamide
• IUPAC传统名: N,N-diethyl-4-(3-methylpyridin-4-yl)benzamide
• 别名: N,N-diethyl-4-(3-methylpyridin-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6903167
• LogD (pH = 7.4): 2.9235106
• Log P: 2.9278286
• 摩尔折射率: 82.4475 cm^3
• 极化性: 32.388107 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.05
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4