N-(4-ethylpyridin-2-yl)-4-{[(2-hydroxyethyl)(methyl)amino]methyl}benzamide

• ChemBase编号: 693819
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(Nc1nccc(c1)CC)c1ccc(CN(CCO)C)cc1
• Canonical SMILES: OCCN(Cc1ccc(cc1)C(=O)Nc1nccc(c1)CC)C
• InChI: InChI=1S/C18H23N3O2/c1-3-14-8-9-19-17(12-14)20-18(23)16-6-4-15(5-7-16)13-21(2)10-11-22/h4-9,12,22H,3,10-11,13H2,1-2H3,(H,19,20,23)
• InChIKey: UOWHHZCVOSPULP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-ethylpyridin-2-yl)-4-{[(2-hydroxyethyl)(methyl)amino]methyl}benzamide
• IUPAC传统名: N-(4-ethylpyridin-2-yl)-4-{[(2-hydroxyethyl)(methyl)amino]methyl}benzamide
• 别名: N-(4-ethylpyridin-2-yl)-4-{[(2-hydroxyethyl)(methyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.937168
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0912216
• LogD (pH = 7.4): 1.6822017
• Log P: 2.6512005
• 摩尔折射率: 94.2253 cm^3
• 极化性: 35.152287 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.47
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7