2-ethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)benzamide

• ChemBase编号: 743509
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(c(CNC(=O)c2c(CC)cccc2)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: CCc1ccccc1C(=O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C21H21N3O2/c1-3-16-7-4-5-9-19(16)20(25)24-13-17-8-6-12-22-21(17)26-18-11-10-15(2)23-14-18/h4-12,14H,3,13H2,1-2H3,(H,24,25)
• InChIKey: YFUIFRVFAGSHRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)benzamide
• IUPAC传统名: 2-ethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)benzamide
• 别名: 2-ethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.117338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3838103
• LogD (pH = 7.4): 3.5187454
• Log P: 3.5207953
• 摩尔折射率: 101.1199 cm^3
• 极化性: 38.497578 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.73
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6